3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide

C12H19N3O2S — CID 106309090

IUPAC3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCSCCCO)c(N)c1
InChIInChI=1S/C12H19N3O2S/c13-10-8-9(12(14)17)2-3-11(10)15-4-7-18-6-1-5-16/h2-3,8,15-16H,1,4-7,13H2,(H2,14,17)
InChIKeyPDZAJMXZECMBJL-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.90
Rot. Bonds8

About 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide

3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide (PubChem CID 106309090) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
PubChem CID106309090
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCSCCCO)c(N)c1
InChIInChI=1S/C12H19N3O2S/c13-10-8-9(12(14)17)2-3-11(10)15-4-7-18-6-1-5-16/h2-3,8,15-16H,1,4-7,13H2,(H2,14,17)
InChIKeyPDZAJMXZECMBJL-UHFFFAOYSA-N
XLogP0.90
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
4-amino-3-(6-hydroxyhexylamino)benzamide
CID 107843999
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
CID 106310179
3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
CID 106309116
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide?
The IUPAC name of 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide (CID 106309090) is 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide.
What is the SMILES notation for 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide?
The canonical SMILES for 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide is NC(=O)c1ccc(NCCSCCCO)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide?
The InChIKey is PDZAJMXZECMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-10-8-9(12(14)17)2-3-11(10)15-4-7-18-6-1-5-16/h2-3,8,15-16H,1,4-7,13H2,(H2,14,17).
What are the key properties of 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide?
3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide has a molecular weight of 269.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide is sourced from PubChem (CID 106309090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).