N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C19H12ClF3N2OS — CID 22775388

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C19H12ClF3N2OS/c20-15-10-12(19(21,22)23)8-9-16(15)24-18(27)25-17(26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,24,25,26,27)
InChIKeyNQVNKPNKHRCKFH-UHFFFAOYSA-N
MW408.83 g/mol
LogP5.64
Rot. Bonds2

About N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 22775388) has the molecular formula C19H12ClF3N2OS and a molecular weight of 408.83 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID22775388
Molecular FormulaC19H12ClF3N2OS
Molecular Weight408.83 g/mol
Exact Mass408.03
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C19H12ClF3N2OS/c20-15-10-12(19(21,22)23)8-9-16(15)24-18(27)25-17(26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,24,25,26,27)
InChIKeyNQVNKPNKHRCKFH-UHFFFAOYSA-N
XLogP5.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.83
LogP ≤ 55.64
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-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335722
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
N-(2-chloro-4-iodophenyl)naphthalene-1-carboxamide
CID 1370762
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 54787028
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 22775388) is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cccc2ccccc12.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is NQVNKPNKHRCKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2OS/c20-15-10-12(19(21,22)23)8-9-16(15)24-18(27)25-17(26)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,24,25,26,27).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 408.83 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 22775388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).