N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide

C12H13F3N2OS2 — CID 65484160

IUPACN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS2/c1-20-5-4-10(18)17-7-2-3-8(11(16)19)9(6-7)12(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,19)(H,17,18)
InChIKeyYLIZQFRQPVHUIU-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.03
Rot. Bonds5

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

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide (PubChem CID 65484160) has the molecular formula C12H13F3N2OS2 and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
PubChem CID65484160
Molecular FormulaC12H13F3N2OS2
Molecular Weight322.38 g/mol
Exact Mass322.04
IUPAC NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS2/c1-20-5-4-10(18)17-7-2-3-8(11(16)19)9(6-7)12(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,19)(H,17,18)
InChIKeyYLIZQFRQPVHUIU-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.03
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

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852

Frequently Asked Questions

What is the IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide (CID 65484160) is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide is CSCCC(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide?
The InChIKey is YLIZQFRQPVHUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS2/c1-20-5-4-10(18)17-7-2-3-8(11(16)19)9(6-7)12(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide?
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide has a molecular weight of 322.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 65484160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).