2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide

C13H20N2OS — CID 107108165

IUPAC2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
SMILESCOCC(C)CNc1c(C)cccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-9(8-16-3)7-15-12-10(2)5-4-6-11(12)13(14)17/h4-6,9,15H,7-8H2,1-3H3,(H2,14,17)
InChIKeyUMUBOXYGXZOAQV-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide

2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 107108165) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
PubChem CID107108165
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
SMILESCOCC(C)CNc1c(C)cccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-9(8-16-3)7-15-12-10(2)5-4-6-11(12)13(14)17/h4-6,9,15H,7-8H2,1-3H3,(H2,14,17)
InChIKeyUMUBOXYGXZOAQV-UHFFFAOYSA-N
XLogP2.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.32
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

3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-ethyl-N-(3-methoxy-2-methylpropyl)-6-methylaniline
CID 116501156
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
CID 107108536
2-(2-carbamothioyl-6-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107108545
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide (CID 107108165) is 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide is COCC(C)CNc1c(C)cccc1C(N)=S.
What is the InChIKey of 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is UMUBOXYGXZOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(8-16-3)7-15-12-10(2)5-4-6-11(12)13(14)17/h4-6,9,15H,7-8H2,1-3H3,(H2,14,17).
What are the key properties of 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide?
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).