3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide

C14H10IN3O3S — CID 2897427

IUPAC3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C14H10IN3O3S/c15-10-3-1-2-9(8-10)13(19)17-14(22)16-11-4-6-12(7-5-11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyHVZJCCVQZXNVFR-UHFFFAOYSA-N
MW427.22 g/mol
LogP3.33
Rot. Bonds3

About 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide

3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2897427) has the molecular formula C14H10IN3O3S and a molecular weight of 427.22 g/mol. Its IUPAC name is 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2897427
Molecular FormulaC14H10IN3O3S
Molecular Weight427.22 g/mol
Exact Mass426.95
IUPAC Name3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C14H10IN3O3S/c15-10-3-1-2-9(8-10)13(19)17-14(22)16-11-4-6-12(7-5-11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyHVZJCCVQZXNVFR-UHFFFAOYSA-N
XLogP3.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 53.33
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

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide (CID 2897427) is 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is HVZJCCVQZXNVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O3S/c15-10-3-1-2-9(8-10)13(19)17-14(22)16-11-4-6-12(7-5-11)18(20)21/h1-8H,(H2,16,17,19,22).
What are the key properties of 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide?
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 427.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2897427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).