3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide

C12H18N2O2S — CID 82850304

IUPAC3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC(O)CO
InChIInChI=1S/C12H18N2O2S/c1-14(7-11(16)8-15)6-9-3-2-4-10(5-9)12(13)17/h2-5,11,15-16H,6-8H2,1H3,(H2,13,17)
InChIKeyCRRYMKQGSRGDHN-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.11
Rot. Bonds6

About 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide

3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 82850304) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID82850304
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC(O)CO
InChIInChI=1S/C12H18N2O2S/c1-14(7-11(16)8-15)6-9-3-2-4-10(5-9)12(13)17/h2-5,11,15-16H,6-8H2,1H3,(H2,13,17)
InChIKeyCRRYMKQGSRGDHN-UHFFFAOYSA-N
XLogP0.11
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426
3-[[[(2R)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]benzamide
CID 96540781
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide (CID 82850304) is 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)CC(O)CO.
What is the InChIKey of 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is CRRYMKQGSRGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(7-11(16)8-15)6-9-3-2-4-10(5-9)12(13)17/h2-5,11,15-16H,6-8H2,1H3,(H2,13,17).
What are the key properties of 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide?
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 254.36 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 82850304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).