N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide

C13H13F3N2O2S — CID 115911377

IUPACN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NC(=O)C1CCOC1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(5-8)11(17)21)18-12(19)7-3-4-20-6-7/h1-2,5,7H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyGGIKMWWKOXPVKS-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.31
Rot. Bonds3

About N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide

N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide (PubChem CID 115911377) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
PubChem CID115911377
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NC(=O)C1CCOC1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(5-8)11(17)21)18-12(19)7-3-4-20-6-7/h1-2,5,7H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyGGIKMWWKOXPVKS-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.31
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

2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 63707888
N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 115911689
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
CID 139512712
2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 82738266
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
methyl 5-methyl-2-(oxolane-3-carbonylamino)benzoate
CID 61278907
2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808524
N-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxolane-3-carboxamide
CID 87050807
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]oxolane-3-carboxamide;hydrochloride
CID 120605354
N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]oxolane-3-carboxamide
CID 47081595

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide?
The IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide (CID 115911377) is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide?
The canonical SMILES for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide is NC(=S)c1cc(C(F)(F)F)ccc1NC(=O)C1CCOC1.
What is the InChIKey of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide?
The InChIKey is GGIKMWWKOXPVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(5-8)11(17)21)18-12(19)7-3-4-20-6-7/h1-2,5,7H,3-4,6H2,(H2,17,21)(H,18,19).
What are the key properties of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide?
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide has a molecular weight of 318.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 115911377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).