2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide

C16H14ClIN2OS — CID 1395361

IUPAC2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClIN2OS/c1-2-10-9-11(18)7-8-14(10)19-16(22)20-15(21)12-5-3-4-6-13(12)17/h3-9H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBSPZTQIUKNDUQR-UHFFFAOYSA-N
MW444.73 g/mol
LogP4.63
Rot. Bonds3

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

2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide (PubChem CID 1395361) has the molecular formula C16H14ClIN2OS and a molecular weight of 444.73 g/mol. Its IUPAC name is 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
PubChem CID1395361
Molecular FormulaC16H14ClIN2OS
Molecular Weight444.73 g/mol
Exact Mass443.96
IUPAC Name2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClIN2OS/c1-2-10-9-11(18)7-8-14(10)19-16(22)20-15(21)12-5-3-4-6-13(12)17/h3-9H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBSPZTQIUKNDUQR-UHFFFAOYSA-N
XLogP4.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
2-chloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 22780153
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
CID 1396521
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
3,4-dichloro-N-(2-ethyl-4-iodophenyl)benzamide
CID 5014387
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide (CID 1395361) is 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide is CCc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide?
The InChIKey is BSPZTQIUKNDUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2OS/c1-2-10-9-11(18)7-8-14(10)19-16(22)20-15(21)12-5-3-4-6-13(12)17/h3-9H,2H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide?
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide has a molecular weight of 444.73 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1395361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).