N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide

C16H12ClF3N2O2S — CID 1335728

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C16H12ClF3N2O2S/c1-24-11-5-2-9(3-6-11)14(23)22-15(25)21-13-8-10(16(18,19)20)4-7-12(13)17/h2-8H,1H3,(H2,21,22,23,25)
InChIKeyZGJCJHTZDBKXFV-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.49
Rot. Bonds3

About N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 1335728) has the molecular formula C16H12ClF3N2O2S and a molecular weight of 388.80 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID1335728
Molecular FormulaC16H12ClF3N2O2S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C16H12ClF3N2O2S/c1-24-11-5-2-9(3-6-11)14(23)22-15(25)21-13-8-10(16(18,19)20)4-7-12(13)17/h2-8H,1H3,(H2,21,22,23,25)
InChIKeyZGJCJHTZDBKXFV-UHFFFAOYSA-N
XLogP4.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.49
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-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 2905077
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335722
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 54787028
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,2,3,3,3-hexafluoropropoxy)benzamide
CID 21203394
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide (CID 1335728) is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is ZGJCJHTZDBKXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2S/c1-24-11-5-2-9(3-6-11)14(23)22-15(25)21-13-8-10(16(18,19)20)4-7-12(13)17/h2-8H,1H3,(H2,21,22,23,25).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 388.80 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1335728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).