4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide

C13H12F3N3S2 — CID 63826253

IUPAC4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cscn2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3S2/c14-13(15,16)11-5-8(1-2-10(11)12(17)20)18-4-3-9-6-21-7-19-9/h1-2,5-7,18H,3-4H2,(H2,17,20)
InChIKeyWBDLKXPPNDSMJQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide

4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 63826253) has the molecular formula C13H12F3N3S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID63826253
Molecular FormulaC13H12F3N3S2
Molecular Weight331.39 g/mol
Exact Mass331.04
IUPAC Name4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cscn2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3S2/c14-13(15,16)11-5-8(1-2-10(11)12(17)20)18-4-3-9-6-21-7-19-9/h1-2,5-7,18H,3-4H2,(H2,17,20)
InChIKeyWBDLKXPPNDSMJQ-UHFFFAOYSA-N
XLogP3.45
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.45
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-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide (CID 63826253) is 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(NCCc2cscn2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is WBDLKXPPNDSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S2/c14-13(15,16)11-5-8(1-2-10(11)12(17)20)18-4-3-9-6-21-7-19-9/h1-2,5-7,18H,3-4H2,(H2,17,20).
What are the key properties of 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 331.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 63826253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).