1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea

C15H20N4S — CID 10017000

IUPAC1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
SMILESS=C(NCCCCc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C15H20N4S/c20-15(18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-16-12-19-14/h1-3,6-7,11-12H,4-5,8-10H2,(H,16,19)(H2,17,18,20)
InChIKeyJXZWOXSMGANMAP-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.40
Rot. Bonds7

About 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea

1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea (PubChem CID 10017000) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
PubChem CID10017000
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
SMILESS=C(NCCCCc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C15H20N4S/c20-15(18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-16-12-19-14/h1-3,6-7,11-12H,4-5,8-10H2,(H,16,19)(H2,17,18,20)
InChIKeyJXZWOXSMGANMAP-UHFFFAOYSA-N
XLogP2.40
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea (CID 10017000) is 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea is S=C(NCCCCc1cnc[nH]1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The InChIKey is JXZWOXSMGANMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c20-15(18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-16-12-19-14/h1-3,6-7,11-12H,4-5,8-10H2,(H,16,19)(H2,17,18,20).
What are the key properties of 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea has a molecular weight of 288.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea is sourced from PubChem (CID 10017000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).