3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide

C12H18N2O3S — CID 82990247

IUPAC3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(SCC(O)CO)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-14(2)12(17)8-3-4-11(10(13)5-8)18-7-9(16)6-15/h3-5,9,15-16H,6-7,13H2,1-2H3
InChIKeySROMVKBLRSXKEW-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.42
Rot. Bonds5

About 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide

3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide (PubChem CID 82990247) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
PubChem CID82990247
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(SCC(O)CO)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-14(2)12(17)8-3-4-11(10(13)5-8)18-7-9(16)6-15/h3-5,9,15-16H,6-7,13H2,1-2H3
InChIKeySROMVKBLRSXKEW-UHFFFAOYSA-N
XLogP0.42
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 82989698
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
3-amino-4-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzamide
CID 82989699
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
CID 79682265
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 107151012
3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 82992028
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
3-amino-4-(2,2-difluoroethoxy)-N,N-dimethylbenzamide
CID 82992258
3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 82989401

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide (CID 82990247) is 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(SCC(O)CO)c(N)c1.
What is the InChIKey of 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide?
The InChIKey is SROMVKBLRSXKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(2)12(17)8-3-4-11(10(13)5-8)18-7-9(16)6-15/h3-5,9,15-16H,6-7,13H2,1-2H3.
What are the key properties of 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide?
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide has a molecular weight of 270.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 82990247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).