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

C9H13F3N2O2S — CID 107479789

IUPAC1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)5-14(3-4-15)7(16)8(1-2-8)6(13)17/h15H,1-5H2,(H2,13,17)
InChIKeyJYDCBMVTXFENSJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.44
Rot. Bonds5

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

1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 107479789) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID107479789
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)5-14(3-4-15)7(16)8(1-2-8)6(13)17/h15H,1-5H2,(H2,13,17)
InChIKeyJYDCBMVTXFENSJ-UHFFFAOYSA-N
XLogP0.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.44
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)cyclopentane-1-carboxamide
CID 107479788
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80590055
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 55037634
N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
1-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 115448195
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479760
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
1-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 115443914
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
2-ethyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 83072124
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
1-(4-chlorophenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 107483376

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 107479789) is 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is NC(=S)C1(C(=O)N(CCO)CC(F)(F)F)CC1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is JYDCBMVTXFENSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)5-14(3-4-15)7(16)8(1-2-8)6(13)17/h15H,1-5H2,(H2,13,17).
What are the key properties of 1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 270.28 g/mol, XLogP of 0.44, 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)cyclopropane-1-carboxamide is sourced from PubChem (CID 107479789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).