N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide

C12H21N3OS — CID 79161728

IUPACN-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
SMILESNC(=S)C1(NC(=O)N2CCCC2)CCCCC1
InChIInChI=1S/C12H21N3OS/c13-10(17)12(6-2-1-3-7-12)14-11(16)15-8-4-5-9-15/h1-9H2,(H2,13,17)(H,14,16)
InChIKeyZJOWIMQLGJROEB-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.78
Rot. Bonds2

About N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide

N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide (PubChem CID 79161728) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
PubChem CID79161728
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
SMILESNC(=S)C1(NC(=O)N2CCCC2)CCCCC1
InChIInChI=1S/C12H21N3OS/c13-10(17)12(6-2-1-3-7-12)14-11(16)15-8-4-5-9-15/h1-9H2,(H2,13,17)(H,14,16)
InChIKeyZJOWIMQLGJROEB-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
CID 79152894
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
CID 79152834
N-(1-carbamimidoylcyclopentyl)azepane-1-carboxamide
CID 79151863
N-[1-(aminomethyl)cyclooctyl]azepane-1-carboxamide
CID 79151741
1-[(3-carbamoylpiperidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81161145
3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
CID 79154076
1-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 61405040
N-(1-carbamothioyl-4-ethylcyclohexyl)-3-methylpiperidine-1-carboxamide
CID 79158410
1-tert-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122375
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
1-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 107405645
1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea
CID 61122181

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide (CID 79161728) is N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide is NC(=S)C1(NC(=O)N2CCCC2)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide?
The InChIKey is ZJOWIMQLGJROEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c13-10(17)12(6-2-1-3-7-12)14-11(16)15-8-4-5-9-15/h1-9H2,(H2,13,17)(H,14,16).
What are the key properties of N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide?
N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide has a molecular weight of 255.39 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).