1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

C13H12N4S2 — CID 3001110

IUPAC1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESN#Cc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18)
InChIKeyBZAWZCHHJAFXDY-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.54
Rot. Bonds4

About 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 3001110) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID3001110
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESN#Cc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18)
InChIKeyBZAWZCHHJAFXDY-UHFFFAOYSA-N
XLogP2.54
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (CID 3001110) is 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is N#Cc1csc(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is BZAWZCHHJAFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18).
What are the key properties of 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 288.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3001110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).