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

C12H13N3OS2 — CID 81306393

IUPAC4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ncc(C)s2)c1
InChIInChI=1S/C12H13N3OS2/c1-7-6-14-12(18-7)15-10-5-8(16-2)3-4-9(10)11(13)17/h3-6H,1-2H3,(H2,13,17)(H,14,15)
InChIKeyBMTTWYXLMBIRDJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.84
Rot. Bonds4

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

4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (PubChem CID 81306393) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
PubChem CID81306393
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ncc(C)s2)c1
InChIInChI=1S/C12H13N3OS2/c1-7-6-14-12(18-7)15-10-5-8(16-2)3-4-9(10)11(13)17/h3-6H,1-2H3,(H2,13,17)(H,14,15)
InChIKeyBMTTWYXLMBIRDJ-UHFFFAOYSA-N
XLogP2.84
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
4-methoxy-2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzenecarbothioamide
CID 81297363
2-N-(4-methoxy-2-methylphenyl)-1,3-thiazole-2,5-diamine
CID 102768352
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
2-[(5-methyl-1,3-thiazol-2-yl)amino]quinoline-4-carbothioamide
CID 63885150
2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
4-methoxy-1-N-(5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059167

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (CID 81306393) is 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2ncc(C)s2)c1.
What is the InChIKey of 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The InChIKey is BMTTWYXLMBIRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-6-14-12(18-7)15-10-5-8(16-2)3-4-9(10)11(13)17/h3-6H,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide has a molecular weight of 279.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 81306393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).