1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

C21H24N4OS — CID 8017250

IUPAC1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C21H24N4OS/c1-3-4-7-15-10-12-16(13-11-15)22-21(27)24-23-20(26)18-14-25(2)19-9-6-5-8-17(18)19/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,26)(H2,22,24,27)
InChIKeyQWHHPCRLAXCVRI-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (PubChem CID 8017250) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
PubChem CID8017250
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C21H24N4OS/c1-3-4-7-15-10-12-16(13-11-15)22-21(27)24-23-20(26)18-14-25(2)19-9-6-5-8-17(18)19/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,26)(H2,22,24,27)
InChIKeyQWHHPCRLAXCVRI-UHFFFAOYSA-N
XLogP4.15
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]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-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8001040
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1297899
1-methyl-N-[4-(propanoylamino)phenyl]indole-3-carboxamide
CID 47068134
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 2208401
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
CID 7988164

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (CID 8017250) is 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The InChIKey is QWHHPCRLAXCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-3-4-7-15-10-12-16(13-11-15)22-21(27)24-23-20(26)18-14-25(2)19-9-6-5-8-17(18)19/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea has a molecular weight of 380.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 8017250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).