1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea

C24H27N3OS — CID 3656615

IUPAC1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C24H27N3OS/c1-26(2)22-14-12-20(13-15-22)18-27(17-19-8-5-4-6-9-19)24(29)25-21-10-7-11-23(16-21)28-3/h4-16H,17-18H2,1-3H3,(H,25,29)
InChIKeyFQOPYEVYXGVJMD-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.16
Rot. Bonds7

About 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea

1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 3656615) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
PubChem CID3656615
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C24H27N3OS/c1-26(2)22-14-12-20(13-15-22)18-27(17-19-8-5-4-6-9-19)24(29)25-21-10-7-11-23(16-21)28-3/h4-16H,17-18H2,1-3H3,(H,25,29)
InChIKeyFQOPYEVYXGVJMD-UHFFFAOYSA-N
XLogP5.16
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea 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-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea (CID 3656615) is 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is FQOPYEVYXGVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-26(2)22-14-12-20(13-15-22)18-27(17-19-8-5-4-6-9-19)24(29)25-21-10-7-11-23(16-21)28-3/h4-16H,17-18H2,1-3H3,(H,25,29).
What are the key properties of 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea?
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 405.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 3656615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).