3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide

C16H14ClIN2O2S — CID 1317505

IUPAC3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1Cl
InChIInChI=1S/C16H14ClIN2O2S/c1-9-7-11(18)4-5-13(9)19-16(23)20-15(21)10-3-6-14(22-2)12(17)8-10/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyPFROKADHRXJOTP-UHFFFAOYSA-N
MW460.72 g/mol
LogP4.39
Rot. Bonds3

About 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide

3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 1317505) has the molecular formula C16H14ClIN2O2S and a molecular weight of 460.72 g/mol. Its IUPAC name is 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID1317505
Molecular FormulaC16H14ClIN2O2S
Molecular Weight460.72 g/mol
Exact Mass459.95
IUPAC Name3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1Cl
InChIInChI=1S/C16H14ClIN2O2S/c1-9-7-11(18)4-5-13(9)19-16(23)20-15(21)10-3-6-14(22-2)12(17)8-10/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyPFROKADHRXJOTP-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3504696
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
3,4-dichloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 17104780
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide (CID 1317505) is 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is PFROKADHRXJOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O2S/c1-9-7-11(18)4-5-13(9)19-16(23)20-15(21)10-3-6-14(22-2)12(17)8-10/h3-8H,1-2H3,(H2,19,20,21,23).
What are the key properties of 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 460.72 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1317505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).