3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide

C13H14ClN3S2 — CID 63086787

IUPAC3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCCc1nc(Nc2ccc(C(N)=S)cc2Cl)sc1C
InChIInChI=1S/C13H14ClN3S2/c1-3-10-7(2)19-13(16-10)17-11-5-4-8(12(15)18)6-9(11)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyFFDRKBOAVSRLET-UHFFFAOYSA-N
MW311.86 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide

3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (PubChem CID 63086787) has the molecular formula C13H14ClN3S2 and a molecular weight of 311.86 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
PubChem CID63086787
Molecular FormulaC13H14ClN3S2
Molecular Weight311.86 g/mol
Exact Mass311.03
IUPAC Name3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCCc1nc(Nc2ccc(C(N)=S)cc2Cl)sc1C
InChIInChI=1S/C13H14ClN3S2/c1-3-10-7(2)19-13(16-10)17-11-5-4-8(12(15)18)6-9(11)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyFFDRKBOAVSRLET-UHFFFAOYSA-N
XLogP4.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.05
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 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (CID 63086787) is 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is CCc1nc(Nc2ccc(C(N)=S)cc2Cl)sc1C.
What is the InChIKey of 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The InChIKey is FFDRKBOAVSRLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S2/c1-3-10-7(2)19-13(16-10)17-11-5-4-8(12(15)18)6-9(11)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide has a molecular weight of 311.86 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 63086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).