1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

C13H10F2N4S2 — CID 3001121

IUPAC1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESN#Cc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIInChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20)
InChIKeyGDGAUOBZPMXAIE-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (PubChem CID 3001121) has the molecular formula C13H10F2N4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
PubChem CID3001121
Molecular FormulaC13H10F2N4S2
Molecular Weight324.38 g/mol
Exact Mass324.03
IUPAC Name1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESN#Cc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIInChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20)
InChIKeyGDGAUOBZPMXAIE-UHFFFAOYSA-N
XLogP2.82
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.82
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-(2,6-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (CID 3001121) is 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is N#Cc1csc(NC(=S)NCCc2c(F)cccc2F)n1.
What is the InChIKey of 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The InChIKey is GDGAUOBZPMXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20).
What are the key properties of 1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea has a molecular weight of 324.38 g/mol, XLogP of 2.82, 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-(2,6-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).