N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide

C14H9ClIN3O3S — CID 2278634

IUPACN-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(I)c1
InChIInChI=1S/C14H9ClIN3O3S/c15-11-5-4-10(19(21)22)7-12(11)17-14(23)18-13(20)8-2-1-3-9(16)6-8/h1-7H,(H2,17,18,20,23)
InChIKeyCBIABHJBLZKLSP-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.98
Rot. Bonds3

About N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide

N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide (PubChem CID 2278634) has the molecular formula C14H9ClIN3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
PubChem CID2278634
Molecular FormulaC14H9ClIN3O3S
Molecular Weight461.67 g/mol
Exact Mass460.91
IUPAC NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(I)c1
InChIInChI=1S/C14H9ClIN3O3S/c15-11-5-4-10(19(21)22)7-12(11)17-14(23)18-13(20)8-2-1-3-9(16)6-8/h1-7H,(H2,17,18,20,23)
InChIKeyCBIABHJBLZKLSP-UHFFFAOYSA-N
XLogP3.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.98
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'}

Analyze N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide (CID 2278634) is N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(I)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide?
The InChIKey is CBIABHJBLZKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClIN3O3S/c15-11-5-4-10(19(21)22)7-12(11)17-14(23)18-13(20)8-2-1-3-9(16)6-8/h1-7H,(H2,17,18,20,23).
What are the key properties of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide?
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide has a molecular weight of 461.67 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide is sourced from PubChem (CID 2278634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).