5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

C13H15N3S2 — CID 114017092

IUPAC5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(NCCc2nccs2)c(C(N)=S)c1
InChIInChI=1S/C13H15N3S2/c1-9-2-3-11(10(8-9)13(14)17)15-5-4-12-16-6-7-18-12/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCZUKXOFQMLFEDG-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.74
Rot. Bonds5

About 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 114017092) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID114017092
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(NCCc2nccs2)c(C(N)=S)c1
InChIInChI=1S/C13H15N3S2/c1-9-2-3-11(10(8-9)13(14)17)15-5-4-12-16-6-7-18-12/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCZUKXOFQMLFEDG-UHFFFAOYSA-N
XLogP2.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
2,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82116058
2-bromo-4-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82124615
5-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 106036205
5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 114017092) is 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is Cc1ccc(NCCc2nccs2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is CZUKXOFQMLFEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-9-2-3-11(10(8-9)13(14)17)15-5-4-12-16-6-7-18-12/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17).
What are the key properties of 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 277.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114017092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).