1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide

C9H14F2N2OS — CID 115407173

IUPAC1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)F)CCCC1
InChIInChI=1S/C9H14F2N2OS/c10-6(11)5-13-8(14)9(7(12)15)3-1-2-4-9/h6H,1-5H2,(H2,12,15)(H,13,14)
InChIKeyOTYSHEAEQPAKCI-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.21
Rot. Bonds4

About 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide

1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide (PubChem CID 115407173) has the molecular formula C9H14F2N2OS and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
PubChem CID115407173
Molecular FormulaC9H14F2N2OS
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)F)CCCC1
InChIInChI=1S/C9H14F2N2OS/c10-6(11)5-13-8(14)9(7(12)15)3-1-2-4-9/h6H,1-5H2,(H2,12,15)(H,13,14)
InChIKeyOTYSHEAEQPAKCI-UHFFFAOYSA-N
XLogP1.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.21
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

1-carbamothioyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 55037633
1-carbamothioyl-N-propyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 55038046
2-carbamothioyl-2-ethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 55175144
1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61830241
1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61835326
1-carbamothioyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61836661
1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61837425
1-carbamothioyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61843279
1-carbamothioyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 61843281
1-carbamothioyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61843282
2-carbamothioyl-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61843478
2-carbamothioyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61875088

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide (CID 115407173) is 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide is NC(=S)C1(C(=O)NCC(F)F)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is OTYSHEAEQPAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2OS/c10-6(11)5-13-8(14)9(7(12)15)3-1-2-4-9/h6H,1-5H2,(H2,12,15)(H,13,14).
What are the key properties of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide?
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 236.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 115407173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).