1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea

C19H22N4O2S — CID 11501573

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H22N4O2S/c1-24-17-9-8-14(12-18(17)25-2)22-19(26)20-10-5-11-23-13-21-15-6-3-4-7-16(15)23/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,20,22,26)
InChIKeySUQZKAQIRJFMPC-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.43
Rot. Bonds7

About 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 11501573) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID11501573
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H22N4O2S/c1-24-17-9-8-14(12-18(17)25-2)22-19(26)20-10-5-11-23-13-21-15-6-3-4-7-16(15)23/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,20,22,26)
InChIKeySUQZKAQIRJFMPC-UHFFFAOYSA-N
XLogP3.43
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.43
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'}

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Related Compounds

2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
3-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 36842808
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51291145
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea
CID 8600216
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 11501573) is 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCn2cnc3ccccc32)cc1OC.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is SUQZKAQIRJFMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-24-17-9-8-14(12-18(17)25-2)22-19(26)20-10-5-11-23-13-21-15-6-3-4-7-16(15)23/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,20,22,26).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 370.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 11501573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).