2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide

C12H18N2OS — CID 107108566

IUPAC2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C(C)CO
InChIInChI=1S/C12H18N2OS/c1-8-5-4-6-10(12(13)16)11(8)14(3)9(2)7-15/h4-6,9,15H,7H2,1-3H3,(H2,13,16)
InChIKeyUCUQOBCGEGOGBZ-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.45
Rot. Bonds4

About 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide

2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 107108566) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
PubChem CID107108566
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C(C)CO
InChIInChI=1S/C12H18N2OS/c1-8-5-4-6-10(12(13)16)11(8)14(3)9(2)7-15/h4-6,9,15H,7H2,1-3H3,(H2,13,16)
InChIKeyUCUQOBCGEGOGBZ-UHFFFAOYSA-N
XLogP1.45
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.45
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

2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110403
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
CID 107108664
2-[2-(aminomethyl)-N,6-dimethylanilino]propan-1-ol
CID 107105810
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (CID 107108566) is 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N(C)C(C)CO.
What is the InChIKey of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is UCUQOBCGEGOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-5-4-6-10(12(13)16)11(8)14(3)9(2)7-15/h4-6,9,15H,7H2,1-3H3,(H2,13,16).
What are the key properties of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).