1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C12H12ClN3S2 — CID 3001171

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1nccs1
InChIInChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyKRROCUPDKUFLSH-UHFFFAOYSA-N
MW297.84 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001171) has the molecular formula C12H12ClN3S2 and a molecular weight of 297.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001171
Molecular FormulaC12H12ClN3S2
Molecular Weight297.84 g/mol
Exact Mass297.02
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1nccs1
InChIInChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyKRROCUPDKUFLSH-UHFFFAOYSA-N
XLogP3.33
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 53.33
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-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001171) is 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCc1ccccc1Cl)Nc1nccs1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is KRROCUPDKUFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 297.84 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).