1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide

C13H23N3OS — CID 80591028

IUPAC1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
SMILESCC(CNC(=O)C1(C(N)=S)CC1)CN1CCCC1
InChIInChI=1S/C13H23N3OS/c1-10(9-16-6-2-3-7-16)8-15-12(17)13(4-5-13)11(14)18/h10H,2-9H2,1H3,(H2,14,18)(H,15,17)
InChIKeyLRIIWDJAPKNNHB-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.90
Rot. Bonds6

About 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide (PubChem CID 80591028) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
PubChem CID80591028
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
SMILESCC(CNC(=O)C1(C(N)=S)CC1)CN1CCCC1
InChIInChI=1S/C13H23N3OS/c1-10(9-16-6-2-3-7-16)8-15-12(17)13(4-5-13)11(14)18/h10H,2-9H2,1H3,(H2,14,18)(H,15,17)
InChIKeyLRIIWDJAPKNNHB-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 80591203
1-(N'-hydroxycarbamimidoyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 80596756
4-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)oxane-4-carboxamide
CID 115294865
1-carbamothioyl-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 62694585
1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
CID 63958055
1-cyano-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 80593325
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62060304
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
1-amino-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119902544
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
CID 115407173
2-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 62992796

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide (CID 80591028) is 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide is CC(CNC(=O)C1(C(N)=S)CC1)CN1CCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide?
The InChIKey is LRIIWDJAPKNNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(9-16-6-2-3-7-16)8-15-12(17)13(4-5-13)11(14)18/h10H,2-9H2,1H3,(H2,14,18)(H,15,17).
What are the key properties of 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide has a molecular weight of 269.41 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80591028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).