4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide

C13H20N2OS — CID 113470481

IUPAC4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
SMILESCOCC(C)(C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-9-7-10(5-6-11(9)12(14)17)15-13(2,3)8-16-4/h5-7,15H,8H2,1-4H3,(H2,14,17)
InChIKeyJYDRACJYBAXMEO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.47
Rot. Bonds5

About 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide

4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide (PubChem CID 113470481) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
PubChem CID113470481
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
SMILESCOCC(C)(C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-9-7-10(5-6-11(9)12(14)17)15-13(2,3)8-16-4/h5-7,15H,8H2,1-4H3,(H2,14,17)
InChIKeyJYDRACJYBAXMEO-UHFFFAOYSA-N
XLogP2.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273843
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide (CID 113470481) is 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide is COCC(C)(C)Nc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is JYDRACJYBAXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-7-10(5-6-11(9)12(14)17)15-13(2,3)8-16-4/h5-7,15H,8H2,1-4H3,(H2,14,17).
What are the key properties of 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide?
4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 113470481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).