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

C13H15N3S2 — CID 81276841

IUPAC2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(NCCc2cscn2)ccc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-9-6-10(2-3-12(9)13(14)17)15-5-4-11-7-18-8-16-11/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17)
InChIKeyWDKODVKVEMFNNL-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.74
Rot. Bonds5

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

2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 81276841) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
PubChem CID81276841
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(NCCc2cscn2)ccc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-9-6-10(2-3-12(9)13(14)17)15-5-4-11-7-18-8-16-11/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17)
InChIKeyWDKODVKVEMFNNL-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

4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63826253
6-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carbothioamide
CID 63826078
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
2-ethoxy-4-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63829691
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873
2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115499504
4,5-dimethyl-2-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 114281261
2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63824301
2-[2-(1,3-thiazol-4-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875665
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide (CID 81276841) is 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide is Cc1cc(NCCc2cscn2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is WDKODVKVEMFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-9-6-10(2-3-12(9)13(14)17)15-5-4-11-7-18-8-16-11/h2-3,6-8,15H,4-5H2,1H3,(H2,14,17).
What are the key properties of 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide?
2-methyl-4-[2-(1,3-thiazol-4-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 2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 81276841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).