1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea

C12H13ClN4S — CID 2798590

IUPAC1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea
SMILESS=C(NCCn1ccnc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)
InChIKeyXLEXEEKSLVUKTI-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea

1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea (PubChem CID 2798590) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea
PubChem CID2798590
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea
SMILESS=C(NCCn1ccnc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)
InChIKeyXLEXEEKSLVUKTI-UHFFFAOYSA-N
XLogP2.52
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea (CID 2798590) is 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea is S=C(NCCn1ccnc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The InChIKey is XLEXEEKSLVUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea?
1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea is sourced from PubChem (CID 2798590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).