1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C15H18N6S — CID 71712568

IUPAC1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C15H18N6S/c1-11-8-16-10-21(11)6-2-5-17-15(22)20-12-3-4-13-14(7-12)19-9-18-13/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H2,17,20,22)
InChIKeyOASJNKBNBWLAJD-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.44
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712568) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712568
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C15H18N6S/c1-11-8-16-10-21(11)6-2-5-17-15(22)20-12-3-4-13-14(7-12)19-9-18-13/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H2,17,20,22)
InChIKeyOASJNKBNBWLAJD-UHFFFAOYSA-N
XLogP2.44
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712568) is 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1cncn1CCCNC(=S)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is OASJNKBNBWLAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-11-8-16-10-21(11)6-2-5-17-15(22)20-12-3-4-13-14(7-12)19-9-18-13/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H2,17,20,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 314.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).