N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide

C16H14ClIN2OS — CID 1048178

IUPACN-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C16H14ClIN2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-6-5-12(18)8-13(14)17/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyBQVQAQDTZRIZPI-UHFFFAOYSA-N
MW444.73 g/mol
LogP4.69
Rot. Bonds2

About N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 1048178) has the molecular formula C16H14ClIN2OS and a molecular weight of 444.73 g/mol. Its IUPAC name is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID1048178
Molecular FormulaC16H14ClIN2OS
Molecular Weight444.73 g/mol
Exact Mass443.96
IUPAC NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C16H14ClIN2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-6-5-12(18)8-13(14)17/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyBQVQAQDTZRIZPI-UHFFFAOYSA-N
XLogP4.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 54.69
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

3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
3,4-dichloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 17104780
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 1048178) is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1C.
What is the InChIKey of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is BQVQAQDTZRIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-6-5-12(18)8-13(14)17/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 444.73 g/mol, XLogP of 4.69, 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-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 1048178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).