1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C12H11F3N2O2S — CID 80591887

IUPAC1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)19-8-3-1-2-7(6-8)17-10(18)11(4-5-11)9(16)20/h1-3,6H,4-5H2,(H2,16,20)(H,17,18)
InChIKeyRIKJNOCZXBZGQS-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.59
Rot. Bonds4

About 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 80591887) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID80591887
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)19-8-3-1-2-7(6-8)17-10(18)11(4-5-11)9(16)20/h1-3,6H,4-5H2,(H2,16,20)(H,17,18)
InChIKeyRIKJNOCZXBZGQS-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.59
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-amino-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 60867410
N-[3-bromo-4-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 107336533
1-cyano-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 31841999
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 146134415
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 171320799

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 80591887) is 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is NC(=S)C1(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is RIKJNOCZXBZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)19-8-3-1-2-7(6-8)17-10(18)11(4-5-11)9(16)20/h1-3,6H,4-5H2,(H2,16,20)(H,17,18).
What are the key properties of 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 304.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).