4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide

C15H14N2O2S — CID 81278869

IUPAC4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2ccc3c(c2)OCO3)ccc1C(N)=S
InChIInChI=1S/C15H14N2O2S/c1-9-6-10(2-4-12(9)15(16)20)17-11-3-5-13-14(7-11)19-8-18-13/h2-7,17H,8H2,1H3,(H2,16,20)
InChIKeyWAVYRQAFIUAWPJ-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.10
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide

4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide (PubChem CID 81278869) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
PubChem CID81278869
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2ccc3c(c2)OCO3)ccc1C(N)=S
InChIInChI=1S/C15H14N2O2S/c1-9-6-10(2-4-12(9)15(16)20)17-11-3-5-13-14(7-11)19-8-18-13/h2-7,17H,8H2,1H3,(H2,16,20)
InChIKeyWAVYRQAFIUAWPJ-UHFFFAOYSA-N
XLogP3.10
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.10
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-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
CID 80512123
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide (CID 81278869) is 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide is Cc1cc(Nc2ccc3c(c2)OCO3)ccc1C(N)=S.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide?
The InChIKey is WAVYRQAFIUAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-6-10(2-4-12(9)15(16)20)17-11-3-5-13-14(7-11)19-8-18-13/h2-7,17H,8H2,1H3,(H2,16,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide?
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide has a molecular weight of 286.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).