3-[3-aminopropyl(methyl)amino]propane-1-thiol

C7H18N2S — CID 88890583

IUPAC3-[3-aminopropyl(methyl)amino]propane-1-thiol
SMILESCN(CCCN)CCCS
InChIInChI=1S/C7H18N2S/c1-9(5-2-4-8)6-3-7-10/h10H,2-8H2,1H3
InChIKeySSDYDPKYGPFSCP-UHFFFAOYSA-N
MW162.30 g/mol
LogP0.59
Rot. Bonds6

About 3-[3-aminopropyl(methyl)amino]propane-1-thiol

3-[3-aminopropyl(methyl)amino]propane-1-thiol (PubChem CID 88890583) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is 3-[3-aminopropyl(methyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[3-aminopropyl(methyl)amino]propane-1-thiol
PubChem CID88890583
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC Name3-[3-aminopropyl(methyl)amino]propane-1-thiol
SMILESCN(CCCN)CCCS
InChIInChI=1S/C7H18N2S/c1-9(5-2-4-8)6-3-7-10/h10H,2-8H2,1H3
InChIKeySSDYDPKYGPFSCP-UHFFFAOYSA-N
XLogP0.59
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis(2-methylpropane)
CID 145273852
3-[3-aminopropyl(methyl)amino]propan-1-ol
CID 45088131
N'-[2-[2-[butyl(methyl)amino]ethyl-methylamino]ethyl]-N'-methylpropane-1,3-diamine
CID 167586856
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;1-chloropropane
CID 159083467
3-[hexyl(methyl)amino]propane-1-thiol
CID 23362422
bis(N',N'-dimethylpropane-1,3-diamine);dihydrochloride
CID 173033128
N'-(2-aminoethyl)-N'-methylpentane-1,5-diamine
CID 57004343
N'-methyl-N'-(4-methylpentyl)propane-1,3-diamine
CID 59817423
N',N'-dimethylethane-1,2-diamine;N',N'-dimethylpropane-1,3-diamine
CID 87642302
N'-[3-[3-aminopropyl(methyl)amino]propyl]butane-1,4-diamine
CID 71344458
N'-methyl-N'-[2-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]ethyl]propane-1,3-diamine
CID 156899705

Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(methyl)amino]propane-1-thiol?
The IUPAC name of 3-[3-aminopropyl(methyl)amino]propane-1-thiol (CID 88890583) is 3-[3-aminopropyl(methyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[3-aminopropyl(methyl)amino]propane-1-thiol?
The canonical SMILES for 3-[3-aminopropyl(methyl)amino]propane-1-thiol is CN(CCCN)CCCS.
What is the InChIKey of 3-[3-aminopropyl(methyl)amino]propane-1-thiol?
The InChIKey is SSDYDPKYGPFSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c1-9(5-2-4-8)6-3-7-10/h10H,2-8H2,1H3.
What are the key properties of 3-[3-aminopropyl(methyl)amino]propane-1-thiol?
3-[3-aminopropyl(methyl)amino]propane-1-thiol has a molecular weight of 162.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(methyl)amino]propane-1-thiol is sourced from PubChem (CID 88890583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).