1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide

C13H22F2N2O2S — CID 107479760

IUPAC1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)9-17(7-8-18)12(19)13(11(16)20)5-3-1-2-4-6-13/h10,18H,1-9H2,(H2,16,20)
InChIKeyQGDXFAOUVVVBMU-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.70
Rot. Bonds6

About 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (PubChem CID 107479760) has the molecular formula C13H22F2N2O2S and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
PubChem CID107479760
Molecular FormulaC13H22F2N2O2S
Molecular Weight308.39 g/mol
Exact Mass308.14
IUPAC Name1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)9-17(7-8-18)12(19)13(11(16)20)5-3-1-2-4-6-13/h10,18H,1-9H2,(H2,16,20)
InChIKeyQGDXFAOUVVVBMU-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.70
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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 55037634
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107482212
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80590055
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 107479788
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107482217
1-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107479411
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 107479789
1-(aminomethyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 107479058
N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
1-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 107478956
1-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107481655

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (CID 107479760) is 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is NC(=S)C1(C(=O)N(CCO)CC(F)F)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The InChIKey is QGDXFAOUVVVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2S/c14-10(15)9-17(7-8-18)12(19)13(11(16)20)5-3-1-2-4-6-13/h10,18H,1-9H2,(H2,16,20).
What are the key properties of 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide has a molecular weight of 308.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 107479760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).