N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide

C13H13N5O2S — CID 76900443

IUPACN-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide
SMILESCc1[nH]cnc1C(=O)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21)
InChIKeyBWMKVHIEABIUQS-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.67
Rot. Bonds2

About N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide

N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide (PubChem CID 76900443) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide
PubChem CID76900443
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide
SMILESCc1[nH]cnc1C(=O)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21)
InChIKeyBWMKVHIEABIUQS-UHFFFAOYSA-N
XLogP0.67
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide (CID 76900443) is N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide is Cc1[nH]cnc1C(=O)NNC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide?
The InChIKey is BWMKVHIEABIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide?
N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide has a molecular weight of 303.35 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-methyl-1H-imidazole-4-carbonyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 76900443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).