2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide

C15H10Cl2IN3O3S — CID 17115403

IUPAC2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C15H10Cl2IN3O3S/c1-7-4-13(21(23)24)11(17)6-12(7)19-15(25)20-14(22)9-5-8(18)2-3-10(9)16/h2-6H,1H3,(H2,19,20,22,25)
InChIKeyYKPOMMCBCIBMBX-UHFFFAOYSA-N
MW510.14 g/mol
LogP4.94
Rot. Bonds3

About 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide

2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide (PubChem CID 17115403) has the molecular formula C15H10Cl2IN3O3S and a molecular weight of 510.14 g/mol. Its IUPAC name is 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
PubChem CID17115403
Molecular FormulaC15H10Cl2IN3O3S
Molecular Weight510.14 g/mol
Exact Mass508.89
IUPAC Name2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C15H10Cl2IN3O3S/c1-7-4-13(21(23)24)11(17)6-12(7)19-15(25)20-14(22)9-5-8(18)2-3-10(9)16/h2-6H,1H3,(H2,19,20,22,25)
InChIKeyYKPOMMCBCIBMBX-UHFFFAOYSA-N
XLogP4.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.14
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 23097760
N-(5-chloro-2-methyl-4-nitrophenyl)-2-methoxy-3-methylbenzamide
CID 17102198
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide (CID 17115403) is 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide?
The InChIKey is YKPOMMCBCIBMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2IN3O3S/c1-7-4-13(21(23)24)11(17)6-12(7)19-15(25)20-14(22)9-5-8(18)2-3-10(9)16/h2-6H,1H3,(H2,19,20,22,25).
What are the key properties of 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide?
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide has a molecular weight of 510.14 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide is sourced from PubChem (CID 17115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).