1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide

C12H20N2O3S2 — CID 81038821

IUPAC1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC2CCCS2(=O)=O)CCCC1
InChIInChI=1S/C12H20N2O3S2/c13-10(18)12(5-1-2-6-12)11(15)14-8-9-4-3-7-19(9,16)17/h9H,1-8H2,(H2,13,18)(H,14,15)
InChIKeyPQLMDXQURQBRJS-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.53
Rot. Bonds4

About 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide

1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 81038821) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide
PubChem CID81038821
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC2CCCS2(=O)=O)CCCC1
InChIInChI=1S/C12H20N2O3S2/c13-10(18)12(5-1-2-6-12)11(15)14-8-9-4-3-7-19(9,16)17/h9H,1-8H2,(H2,13,18)(H,14,15)
InChIKeyPQLMDXQURQBRJS-UHFFFAOYSA-N
XLogP0.53
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylcyclopentane-1-carboxamide
CID 82768186
1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115442449
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
1-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80589592
N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethylpyrrolidine-2-carboxamide
CID 83073450
1-carbamothioyl-N-[(2-methylcyclopentyl)methyl]cyclobutane-1-carboxamide
CID 107418708
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 80589199
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
CID 115407173
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide (CID 81038821) is 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide is NC(=S)C1(C(=O)NCC2CCCS2(=O)=O)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is PQLMDXQURQBRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c13-10(18)12(5-1-2-6-12)11(15)14-8-9-4-3-7-19(9,16)17/h9H,1-8H2,(H2,13,18)(H,14,15).
What are the key properties of 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide?
1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 81038821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).