1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C13H15ClN4S — CID 3585502

IUPAC1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4S/c14-11-2-4-12(5-3-11)17-13(19)16-6-1-8-18-9-7-15-10-18/h2-5,7,9-10H,1,6,8H2,(H2,16,17,19)
InChIKeyJBEURRGDHCSQDK-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 3585502) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID3585502
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4S/c14-11-2-4-12(5-3-11)17-13(19)16-6-1-8-18-9-7-15-10-18/h2-5,7,9-10H,1,6,8H2,(H2,16,17,19)
InChIKeyJBEURRGDHCSQDK-UHFFFAOYSA-N
XLogP2.91
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 3585502) is 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is JBEURRGDHCSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c14-11-2-4-12(5-3-11)17-13(19)16-6-1-8-18-9-7-15-10-18/h2-5,7,9-10H,1,6,8H2,(H2,16,17,19).
What are the key properties of 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 294.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 3585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).