3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide

C13H15N3S2 — CID 62971604

IUPAC3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide
SMILESCCc1csc(N(C)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H15N3S2/c1-3-10-8-18-13(15-10)16(2)11-6-4-5-9(7-11)12(14)17/h4-8H,3H2,1-2H3,(H2,14,17)
InChIKeyUJNDMUGLCSECTE-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide

3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide (PubChem CID 62971604) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide
PubChem CID62971604
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide
SMILESCCc1csc(N(C)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H15N3S2/c1-3-10-8-18-13(15-10)16(2)11-6-4-5-9(7-11)12(14)17/h4-8H,3H2,1-2H3,(H2,14,17)
InChIKeyUJNDMUGLCSECTE-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
CID 62982617
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide
CID 65272272
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
CID 62971749
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide (CID 62971604) is 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide is CCc1csc(N(C)c2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide?
The InChIKey is UJNDMUGLCSECTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-3-10-8-18-13(15-10)16(2)11-6-4-5-9(7-11)12(14)17/h4-8H,3H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide?
3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide has a molecular weight of 277.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62971604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).