1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide

C13H21N3O2S — CID 55038001

IUPAC1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
SMILESCN(CC(=O)NC1CC1)C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C13H21N3O2S/c1-16(8-10(17)15-9-4-5-9)12(18)13(11(14)19)6-2-3-7-13/h9H,2-8H2,1H3,(H2,14,19)(H,15,17)
InChIKeyISKQWWFRFNUSRZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.57
Rot. Bonds5

About 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide

1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide (PubChem CID 55038001) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
PubChem CID55038001
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
SMILESCN(CC(=O)NC1CC1)C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C13H21N3O2S/c1-16(8-10(17)15-9-4-5-9)12(18)13(11(14)19)6-2-3-7-13/h9H,2-8H2,1H3,(H2,14,19)(H,15,17)
InChIKeyISKQWWFRFNUSRZ-UHFFFAOYSA-N
XLogP0.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide (CID 55038001) is 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide is CN(CC(=O)NC1CC1)C(=O)C1(C(N)=S)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is ISKQWWFRFNUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-16(8-10(17)15-9-4-5-9)12(18)13(11(14)19)6-2-3-7-13/h9H,2-8H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide?
1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 283.40 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55038001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).