N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide

C19H32N4OS — CID 123858358

IUPACN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
SMILESO=C(NCCCNC(=S)NC1CCCC1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H32N4OS/c24-19(23-14-5-8-15-7-1-4-11-17(15)23)21-13-6-12-20-18(25)22-16-9-2-3-10-16/h11,15-16H,1-10,12-14H2,(H,21,24)(H2,20,22,25)
InChIKeyARBSNURYPZPCQB-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.27
Rot. Bonds5

About N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide

N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide (PubChem CID 123858358) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
PubChem CID123858358
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC NameN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
SMILESO=C(NCCCNC(=S)NC1CCCC1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H32N4OS/c24-19(23-14-5-8-15-7-1-4-11-17(15)23)21-13-6-12-20-18(25)22-16-9-2-3-10-16/h11,15-16H,1-10,12-14H2,(H,21,24)(H2,20,22,25)
InChIKeyARBSNURYPZPCQB-UHFFFAOYSA-N
XLogP3.27
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide 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

N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
N-[3-[methyl(propyl)amino]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123208252
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide (CID 123858358) is N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide is O=C(NCCCNC(=S)NC1CCCC1)N1CCCC2CCCC=C21.
What is the InChIKey of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide?
The InChIKey is ARBSNURYPZPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c24-19(23-14-5-8-15-7-1-4-11-17(15)23)21-13-6-12-20-18(25)22-16-9-2-3-10-16/h11,15-16H,1-10,12-14H2,(H,21,24)(H2,20,22,25).
What are the key properties of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide?
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide has a molecular weight of 364.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 123858358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).