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

C13H16N4S — CID 11777401

IUPAC1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea
SMILESS=C(NCCCc1cnc[nH]1)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c18-13(17-11-5-2-1-3-6-11)15-8-4-7-12-9-14-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,16)(H2,15,17,18)
InChIKeyBZCQBQZXPUQAEQ-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.33
Rot. Bonds5

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

1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea (PubChem CID 11777401) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea
PubChem CID11777401
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea
SMILESS=C(NCCCc1cnc[nH]1)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c18-13(17-11-5-2-1-3-6-11)15-8-4-7-12-9-14-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,16)(H2,15,17,18)
InChIKeyBZCQBQZXPUQAEQ-UHFFFAOYSA-N
XLogP2.33
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.33
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-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea (CID 11777401) is 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea is S=C(NCCCc1cnc[nH]1)Nc1ccccc1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea?
The InChIKey is BZCQBQZXPUQAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c18-13(17-11-5-2-1-3-6-11)15-8-4-7-12-9-14-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,16)(H2,15,17,18).
What are the key properties of 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea?
1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea has a molecular weight of 260.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea is sourced from PubChem (CID 11777401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).