1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea

C16H22N4OS — CID 9187866

IUPAC1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H22N4OS/c1-3-4-7-10-17-16(22)19-18-15(21)13-11-20(2)14-9-6-5-8-12(13)14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyIJJBPEJONUYKCE-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.48
Rot. Bonds5

About 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea

1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea (PubChem CID 9187866) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
PubChem CID9187866
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H22N4OS/c1-3-4-7-10-17-16(22)19-18-15(21)13-11-20(2)14-9-6-5-8-12(13)14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyIJJBPEJONUYKCE-UHFFFAOYSA-N
XLogP2.48
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
N-butyl-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 44596466
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8001040
2-(1-methylindol-3-yl)-2-oxo-N-propylacetamide
CID 113207654
1-acetyl-N-pentylindole-3-carboxamide
CID 113207899
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 2208401
1-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]indole-3-carboxamide
CID 9227848
N'-(4-chlorobenzoyl)-1-methylindole-3-carbohydrazide
CID 9206903

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea?
The IUPAC name of 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea (CID 9187866) is 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea.
What is the SMILES notation for 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea?
The canonical SMILES for 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea?
The InChIKey is IJJBPEJONUYKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-4-7-10-17-16(22)19-18-15(21)13-11-20(2)14-9-6-5-8-12(13)14/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea?
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea has a molecular weight of 318.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea is sourced from PubChem (CID 9187866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).