1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate

C65H103IN8S3 — CID 158102429

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCCCCCNC(=S)Nc1c(C(C)C)cccc1C(C)C.CI.CS/C(=N\CCCCC/N=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H52N4S.C31H48N4S2.CH3I/c1-22(2)27-16-14-17-28(23(3)4)31(27)36-26(9)34-20-12-11-13-21-35-33(38-10)37-32-29(24(5)6)18-15-19-30(32)25(7)8;1-20(2)24-14-12-15-25(21(3)4)28(24)34-30(36)32-18-10-9-11-19-33-31(37)35-29-26(22(5)6)16-13-17-27(29)23(7)8;1-2/h14-19,22-25H,11-13,20-21H2,1-10H3,(H,34,36)(H,35,37);12-17,20-23H,9-11,18-19H2,1-8H3,(H2,32,34,36)(H2,33,35,37);1H3
InChIKeyFPKUCMONCRQYMD-UHFFFAOYSA-N
MW1219.70 g/mol
LogP19.69
Rot. Bonds24

About 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate

1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate (PubChem CID 158102429) has the molecular formula C65H103IN8S3 and a molecular weight of 1219.70 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate
PubChem CID158102429
Molecular FormulaC65H103IN8S3
Molecular Weight1219.70 g/mol
Exact Mass1218.65
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCCCCCNC(=S)Nc1c(C(C)C)cccc1C(C)C.CI.CS/C(=N\CCCCC/N=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H52N4S.C31H48N4S2.CH3I/c1-22(2)27-16-14-17-28(23(3)4)31(27)36-26(9)34-20-12-11-13-21-35-33(38-10)37-32-29(24(5)6)18-15-19-30(32)25(7)8;1-20(2)24-14-12-15-25(21(3)4)28(24)34-30(36)32-18-10-9-11-19-33-31(37)35-29-26(22(5)6)16-13-17-27(29)23(7)8;1-2/h14-19,22-25H,11-13,20-21H2,1-10H3,(H,34,36)(H,35,37);12-17,20-23H,9-11,18-19H2,1-8H3,(H2,32,34,36)(H2,33,35,37);1H3
InChIKeyFPKUCMONCRQYMD-UHFFFAOYSA-N
XLogP19.69
TPSA96.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.70
LogP ≤ 519.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate 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

methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
CID 137436480
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
CID 134396237
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(3-phenylpropyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444360
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
1-(3,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687859

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate (CID 158102429) is 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate is CC(C)c1cccc(C(C)C)c1NC(=S)NCCCCCNC(=S)Nc1c(C(C)C)cccc1C(C)C.CI.CS/C(=N\CCCCC/N=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate?
The InChIKey is FPKUCMONCRQYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4S.C31H48N4S2.CH3I/c1-22(2)27-16-14-17-28(23(3)4)31(27)36-26(9)34-20-12-11-13-21-35-33(38-10)37-32-29(24(5)6)18-15-19-30(32)25(7)8;1-20(2)24-14-12-15-25(21(3)4)28(24)34-30(36)32-18-10-9-11-19-33-31(37)35-29-26(22(5)6)16-13-17-27(29)23(7)8;1-2/h14-19,22-25H,11-13,20-21H2,1-10H3,(H,34,36)(H,35,37);12-17,20-23H,9-11,18-19H2,1-8H3,(H2,32,34,36)(H2,33,35,37);1H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate?
1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate has a molecular weight of 1219.70 g/mol, XLogP of 19.69, 24 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]pentyl]thiourea;iodomethane;methyl N'-[5-[1-[2,6-di(propan-2-yl)anilino]ethylideneamino]pentyl]-N-[2,6-di(propan-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 158102429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).