4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide

C13H11F2N3S2 — CID 81286009

IUPAC4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2nc(C3CC3)cs2)c(F)c1
InChIInChI=1S/C13H11F2N3S2/c14-8-3-7(12(16)19)4-9(15)11(8)18-13-17-10(5-20-13)6-1-2-6/h3-6H,1-2H2,(H2,16,19)(H,17,18)
InChIKeyMSQLWEJLAZGYLU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.68
Rot. Bonds4

About 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide

4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286009) has the molecular formula C13H11F2N3S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286009
Molecular FormulaC13H11F2N3S2
Molecular Weight311.38 g/mol
Exact Mass311.04
IUPAC Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2nc(C3CC3)cs2)c(F)c1
InChIInChI=1S/C13H11F2N3S2/c14-8-3-7(12(16)19)4-9(15)11(8)18-13-17-10(5-20-13)6-1-2-6/h3-6H,1-2H2,(H2,16,19)(H,17,18)
InChIKeyMSQLWEJLAZGYLU-UHFFFAOYSA-N
XLogP3.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.68
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 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286009) is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Nc2nc(C3CC3)cs2)c(F)c1.
What is the InChIKey of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is MSQLWEJLAZGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S2/c14-8-3-7(12(16)19)4-9(15)11(8)18-13-17-10(5-20-13)6-1-2-6/h3-6H,1-2H2,(H2,16,19)(H,17,18).
What are the key properties of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide?
4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 311.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).