N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide

C16H15ClN2OS — CID 21314078

IUPACN-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
SMILESCCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H15ClN2OS/c1-2-11-10-13(17)8-9-14(11)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,21)
InChIKeyNSGGXJAYYBLUOE-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.03
Rot. Bonds3

About N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide

N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide (PubChem CID 21314078) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
PubChem CID21314078
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
SMILESCCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H15ClN2OS/c1-2-11-10-13(17)8-9-14(11)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,21)
InChIKeyNSGGXJAYYBLUOE-UHFFFAOYSA-N
XLogP4.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.03
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-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[(2-chloro-4-propylphenyl)carbamothioyl]benzamide
CID 21314050
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
CID 56697396
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
CID 1395361
N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
CID 166065762
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
CID 1396521
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide (CID 21314078) is N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide is CCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide?
The InChIKey is NSGGXJAYYBLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-2-11-10-13(17)8-9-14(11)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide?
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide has a molecular weight of 318.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 21314078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).