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

C14H17F3N2OS — CID 65483189

IUPACN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-3-8(4-2)13(20)19-9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-8H,3-4H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeySYFMAYDRGDDYIQ-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.71
Rot. Bonds5

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

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide (PubChem CID 65483189) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
PubChem CID65483189
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-3-8(4-2)13(20)19-9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-8H,3-4H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeySYFMAYDRGDDYIQ-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852
N-(4-carbamothioylphenyl)-2-ethylbutanamide
CID 24708427
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999

Frequently Asked Questions

What is the IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide (CID 65483189) is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The InChIKey is SYFMAYDRGDDYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-3-8(4-2)13(20)19-9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-8H,3-4H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide has a molecular weight of 318.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide is sourced from PubChem (CID 65483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).