1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane

C76H94N12O6S3 — CID 158621065

IUPAC1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane
SMILESC.CC#CCc1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)NNC(=S)Nc2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)O)c(C)cc1C.NNC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H30N4O2S.C25H28N4OS.C13H14O2.C12H18N4OS.CH4/c1-4-5-6-21-16-23(19(3)15-18(21)2)24(30)27-28-25(32)26-22-9-7-20(8-10-22)17-29-11-13-31-14-12-29;1-4-5-6-21-16-23(19(3)15-18(21)2)24-26-27-25(31)29(24)22-9-7-20(8-10-22)17-28-11-13-30-14-12-28;1-4-5-6-11-8-12(13(14)15)10(3)7-9(11)2;13-15-12(18)14-11-3-1-10(2-4-11)9-16-5-7-17-8-6-16;/h7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,30)(H2,26,28,32);7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,31);7-8H,6H2,1-3H3,(H,14,15);1-4H,5-9,13H2,(H2,14,15,18);1H4
InChIKeyHXZOHDDSUVYSIM-UHFFFAOYSA-N
MW1367.87 g/mol
LogP11.83
Rot. Bonds15

About 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane

1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane (PubChem CID 158621065) has the molecular formula C76H94N12O6S3 and a molecular weight of 1367.87 g/mol. Its IUPAC name is 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane.

Molecular Properties

Compound Name1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane
PubChem CID158621065
Molecular FormulaC76H94N12O6S3
Molecular Weight1367.87 g/mol
Exact Mass1366.66
IUPAC Name1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane
SMILESC.CC#CCc1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)NNC(=S)Nc2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)O)c(C)cc1C.NNC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H30N4O2S.C25H28N4OS.C13H14O2.C12H18N4OS.CH4/c1-4-5-6-21-16-23(19(3)15-18(21)2)24(30)27-28-25(32)26-22-9-7-20(8-10-22)17-29-11-13-31-14-12-29;1-4-5-6-21-16-23(19(3)15-18(21)2)24-26-27-25(31)29(24)22-9-7-20(8-10-22)17-28-11-13-30-14-12-28;1-4-5-6-11-8-12(13(14)15)10(3)7-9(11)2;13-15-12(18)14-11-3-1-10(2-4-11)9-16-5-7-17-8-6-16;/h7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,30)(H2,26,28,32);7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,31);7-8H,6H2,1-3H3,(H,14,15);1-4H,5-9,13H2,(H2,14,15,18);1H4
InChIKeyHXZOHDDSUVYSIM-UHFFFAOYSA-N
XLogP11.83
TPSA211.56 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.87
LogP ≤ 511.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane
CID 161066908
1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
CID 89226376
1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoic acid;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;ethanol;ethyl acetate;hydrazine;methanol;4-(morpholin-4-ylmethyl)aniline;[4-(morpholin-4-ylmethyl)phenyl] thiocyanate;4-[(4-nitrophenyl)methyl]morpholine;oxolane;hydrate
CID 160636888
1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoic acid;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;2-[deuterio(fluoro)methyl]oxolane;ethanol;ethyl acetate;hydrazine;methanol;4-(morpholin-4-ylmethyl)aniline;[4-(morpholin-4-ylmethyl)phenyl] thiocyanate;4-[(4-nitrophenyl)methyl]morpholine;oxolane;hydrate
CID 159190474
[3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate
CID 87762854
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3511089
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzamide
CID 59829801
2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3515885
2,4-bis(methoxymethoxy)-5-propan-2-ylbenzohydrazide;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-(2-morpholin-4-ylpyrimidin-5-yl)thiourea;4-[5-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-methylsulfanyl-1,2,4-triazol-4-yl]pyrimidin-2-yl]morpholine;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazole-5-thione;2-morpholin-4-ylpyrimidin-5-amine;O-phenyl N-(2-morpholin-4-ylpyrimidin-5-yl)carbamothioate
CID 157098690
2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane?
The IUPAC name of 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane (CID 158621065) is 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane.
What is the SMILES notation for 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane?
The canonical SMILES for 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane is C.CC#CCc1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)NNC(=S)Nc2ccc(CN3CCOCC3)cc2)c(C)cc1C.CC#CCc1cc(C(=O)O)c(C)cc1C.NNC(=S)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane?
The InChIKey is HXZOHDDSUVYSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S.C25H28N4OS.C13H14O2.C12H18N4OS.CH4/c1-4-5-6-21-16-23(19(3)15-18(21)2)24(30)27-28-25(32)26-22-9-7-20(8-10-22)17-29-11-13-31-14-12-29;1-4-5-6-21-16-23(19(3)15-18(21)2)24-26-27-25(31)29(24)22-9-7-20(8-10-22)17-28-11-13-30-14-12-28;1-4-5-6-11-8-12(13(14)15)10(3)7-9(11)2;13-15-12(18)14-11-3-1-10(2-4-11)9-16-5-7-17-8-6-16;/h7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,30)(H2,26,28,32);7-10,15-16H,6,11-14,17H2,1-3H3,(H,27,31);7-8H,6H2,1-3H3,(H,14,15);1-4H,5-9,13H2,(H2,14,15,18);1H4.
What are the key properties of 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane?
1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane has a molecular weight of 1367.87 g/mol, XLogP of 11.83, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;5-but-2-ynyl-2,4-dimethylbenzoic acid;1-[(5-but-2-ynyl-2,4-dimethylbenzoyl)amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;3-(5-but-2-ynyl-2,4-dimethylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione;methane is sourced from PubChem (CID 158621065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).