1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea

C16H16N6S — CID 18529381

IUPAC1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea
SMILESC=C/C=C\c1nc(NC(=S)Nc2nc3ccccc3[nH]2)[nH]c1C
InChIInChI=1S/C16H16N6S/c1-3-4-7-11-10(2)17-14(18-11)21-16(23)22-15-19-12-8-5-6-9-13(12)20-15/h3-9H,1H2,2H3,(H4,17,18,19,20,21,22,23)/b7-4-
InChIKeyCZEHICHSNSBEQF-DAXSKMNVSA-N
MW324.41 g/mol
LogP3.60
Rot. Bonds4

About 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea

1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea (PubChem CID 18529381) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea
PubChem CID18529381
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea
SMILESC=C/C=C\c1nc(NC(=S)Nc2nc3ccccc3[nH]2)[nH]c1C
InChIInChI=1S/C16H16N6S/c1-3-4-7-11-10(2)17-14(18-11)21-16(23)22-15-19-12-8-5-6-9-13(12)20-15/h3-9H,1H2,2H3,(H4,17,18,19,20,21,22,23)/b7-4-
InChIKeyCZEHICHSNSBEQF-DAXSKMNVSA-N
XLogP3.60
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea 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-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
N-prop-2-enyl-1H-benzimidazol-2-amine
CID 11171255
N-(1H-benzimidazol-2-yl)-2,5-dimethylbenzamide
CID 2082902
1-(1H-benzimidazol-2-yl)-3-(1-phenylcyclopropyl)thiourea
CID 57209217
N-(1H-benzimidazol-2-yl)pyridine-4-carboxamide
CID 896334
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 60565943
N-(1H-benzimidazol-2-yl)pent-4-enamide
CID 62867234
(1H-benzimidazol-2-ylamino)methylphosphonic acid
CID 57013853
N-(1H-benzimidazol-2-yl)-2-chloro-4-methylbenzamide
CID 106505887
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
CID 2166675
N-(1H-benzimidazol-2-yl)-1,2-thiazole-5-carboxamide
CID 21452404

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea (CID 18529381) is 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea is C=C/C=C\c1nc(NC(=S)Nc2nc3ccccc3[nH]2)[nH]c1C.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea?
The InChIKey is CZEHICHSNSBEQF-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H16N6S/c1-3-4-7-11-10(2)17-14(18-11)21-16(23)22-15-19-12-8-5-6-9-13(12)20-15/h3-9H,1H2,2H3,(H4,17,18,19,20,21,22,23)/b7-4-.
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea?
1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea has a molecular weight of 324.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea is sourced from PubChem (CID 18529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).