1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C16H19N5OS — CID 71712716

IUPAC1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1nc2cc(NC(=S)NCCCn3cncc3C)ccc2o1
InChIInChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-15-14(8-13)19-12(2)22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23)
InChIKeyIFCDWDYJEKGMDV-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712716) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712716
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1nc2cc(NC(=S)NCCCn3cncc3C)ccc2o1
InChIInChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-15-14(8-13)19-12(2)22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23)
InChIKeyIFCDWDYJEKGMDV-UHFFFAOYSA-N
XLogP3.02
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea 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 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712716) is 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1nc2cc(NC(=S)NCCCn3cncc3C)ccc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is IFCDWDYJEKGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-15-14(8-13)19-12(2)22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).