1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C11H17F3N2O2S — CID 107479788

IUPAC1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-16(5-6-17)9(18)10(8(15)19)3-1-2-4-10/h17H,1-7H2,(H2,15,19)
InChIKeyLWBJQIJEIPPFQZ-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.22
Rot. Bonds5

About 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 107479788) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID107479788
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-16(5-6-17)9(18)10(8(15)19)3-1-2-4-10/h17H,1-7H2,(H2,15,19)
InChIKeyLWBJQIJEIPPFQZ-UHFFFAOYSA-N
XLogP1.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.22
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-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 107479789
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 55037634
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80590055
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479760
1-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 115443914
1-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 115448195
N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
2-ethyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 83072124
1-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096473
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 107479788) is 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is NC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is LWBJQIJEIPPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c12-11(13,14)7-16(5-6-17)9(18)10(8(15)19)3-1-2-4-10/h17H,1-7H2,(H2,15,19).
What are the key properties of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.22, 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-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 107479788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).