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

C14H18N4S — CID 10221184

IUPAC1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea
SMILESS=C(NCCCCc1cnc[nH]1)Nc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,15,17)(H2,16,18,19)
InChIKeyJDTKBTSWGFZPBV-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.72
Rot. Bonds6

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

1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea (PubChem CID 10221184) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea
PubChem CID10221184
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea
SMILESS=C(NCCCCc1cnc[nH]1)Nc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,15,17)(H2,16,18,19)
InChIKeyJDTKBTSWGFZPBV-UHFFFAOYSA-N
XLogP2.72
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.72
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-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea (CID 10221184) is 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea is S=C(NCCCCc1cnc[nH]1)Nc1ccccc1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea?
The InChIKey is JDTKBTSWGFZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,15,17)(H2,16,18,19).
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea?
1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea has a molecular weight of 274.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea is sourced from PubChem (CID 10221184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).