2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid

C12H26N2OS — CID 87471392

IUPAC2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid
SMILESCC(C)N(CCCN(C)CC(=O)S)C(C)C
InChIInChI=1S/C12H26N2OS/c1-10(2)14(11(3)4)8-6-7-13(5)9-12(15)16/h10-11H,6-9H2,1-5H3,(H,15,16)
InChIKeyHLKOAWVUYFBLJE-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.88
Rot. Bonds8

About 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid

2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid (PubChem CID 87471392) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid
PubChem CID87471392
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid
SMILESCC(C)N(CCCN(C)CC(=O)S)C(C)C
InChIInChI=1S/C12H26N2OS/c1-10(2)14(11(3)4)8-6-7-13(5)9-12(15)16/h10-11H,6-9H2,1-5H3,(H,15,16)
InChIKeyHLKOAWVUYFBLJE-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid
CID 87472659
2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid
CID 87471634
1-[di(propan-2-yl)amino]-7-methyloctan-4-one
CID 161012016
N-[3-[tert-butyl(propan-2-yl)amino]propyl]-N-methyl-N',N'-di(propan-2-yl)propane-1,3-diamine
CID 170213540
1-[3-[di(propan-2-yl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889984
3-[di(propan-2-yl)amino]propyl carbamate
CID 175431360
4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid
CID 55005699
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946
N,N-di(propan-2-yl)butan-1-amine
CID 11062646
6-[di(propan-2-yl)amino]-3,3-dimethylhexan-2-one
CID 15317293
4-methyl-1-[methyl(4-methylpentyl)amino]pentan-2-one
CID 58534733
N'-[3-[di(propan-2-yl)amino]propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 178016346

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid (CID 87471392) is 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid is CC(C)N(CCCN(C)CC(=O)S)C(C)C.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid?
The InChIKey is HLKOAWVUYFBLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-10(2)14(11(3)4)8-6-7-13(5)9-12(15)16/h10-11H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid?
2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid has a molecular weight of 246.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl-methylamino]ethanethioic S-acid is sourced from PubChem (CID 87471392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).