1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide

C11H9F3N2OS — CID 80590029

IUPAC1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C11H9F3N2OS/c12-6-3-5(4-7(13)8(6)14)16-10(17)11(1-2-11)9(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyHDOLXNCRBUUFRR-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.11
Rot. Bonds3

About 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide (PubChem CID 80590029) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
PubChem CID80590029
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C11H9F3N2OS/c12-6-3-5(4-7(13)8(6)14)16-10(17)11(1-2-11)9(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyHDOLXNCRBUUFRR-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
1-carbamothioyl-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80591867
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclopropane-1-carboxamide
CID 82818999
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide (CID 80590029) is 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide is NC(=S)C1(C(=O)Nc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is HDOLXNCRBUUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-6-3-5(4-7(13)8(6)14)16-10(17)11(1-2-11)9(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 274.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80590029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).