N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide

C15H11ClIN3O2S — CID 3523048

IUPACN-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClIN3O2S/c16-10-7-5-9(6-8-10)13(21)19-20-15(23)18-14(22)11-3-1-2-4-12(11)17/h1-8H,(H,19,21)(H2,18,20,22,23)
InChIKeyQSEKIZLMEJEUNB-UHFFFAOYSA-N
MW459.70 g/mol
LogP2.89
Rot. Bonds2

About N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide

N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide (PubChem CID 3523048) has the molecular formula C15H11ClIN3O2S and a molecular weight of 459.70 g/mol. Its IUPAC name is N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
PubChem CID3523048
Molecular FormulaC15H11ClIN3O2S
Molecular Weight459.70 g/mol
Exact Mass458.93
IUPAC NameN-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClIN3O2S/c16-10-7-5-9(6-8-10)13(21)19-20-15(23)18-14(22)11-3-1-2-4-12(11)17/h1-8H,(H,19,21)(H2,18,20,22,23)
InChIKeyQSEKIZLMEJEUNB-UHFFFAOYSA-N
XLogP2.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-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

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
CID 3545072
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
CID 175208725
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523057
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17175745
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459

Frequently Asked Questions

What is the IUPAC name of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide (CID 3523048) is N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide is O=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(Cl)cc1.
What is the InChIKey of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The InChIKey is QSEKIZLMEJEUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClIN3O2S/c16-10-7-5-9(6-8-10)13(21)19-20-15(23)18-14(22)11-3-1-2-4-12(11)17/h1-8H,(H,19,21)(H2,18,20,22,23).
What are the key properties of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide?
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide has a molecular weight of 459.70 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3523048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).