3-(1-aminopropan-2-ylamino)propane-1-thiol

C6H16N2S — CID 54076736

IUPAC3-(1-aminopropan-2-ylamino)propane-1-thiol
SMILESCC(CN)NCCCS
InChIInChI=1S/C6H16N2S/c1-6(5-7)8-3-2-4-9/h6,8-9H,2-5,7H2,1H3
InChIKeyMKFXOEKEZKGNRW-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.24
Rot. Bonds5

About 3-(1-aminopropan-2-ylamino)propane-1-thiol

3-(1-aminopropan-2-ylamino)propane-1-thiol (PubChem CID 54076736) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 3-(1-aminopropan-2-ylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(1-aminopropan-2-ylamino)propane-1-thiol
PubChem CID54076736
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name3-(1-aminopropan-2-ylamino)propane-1-thiol
SMILESCC(CN)NCCCS
InChIInChI=1S/C6H16N2S/c1-6(5-7)8-3-2-4-9/h6,8-9H,2-5,7H2,1H3
InChIKeyMKFXOEKEZKGNRW-UHFFFAOYSA-N
XLogP0.24
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-aminopropan-2-ylamino)propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[2-(methylamino)ethyl]propane-1,2-diamine
CID 91508922
(2S)-2-N-[3-(2,2-difluoroethoxy)propyl]propane-1,2-diamine
CID 103208190
2-N-[2-[methyl(propan-2-yl)amino]ethyl]propane-1,2-diamine
CID 103389816
2-N-pent-3-ynylpropane-1,2-diamine
CID 116643455
2-N-[2-(methyldisulfanyl)ethyl]propane-1,2-diamine
CID 130899234
2-N-(3-methylsulfanylbutyl)propane-1,2-diamine
CID 103391056
(2R)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 104867919
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
N-[2-(1-aminopropan-2-ylamino)ethyl]acetamide
CID 103387588
(2R)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 104868334
2-N-[3-(N-methylanilino)propyl]propane-1,2-diamine
CID 103387090
2-N-(2-pyrrolidin-1-ylethyl)propane-1,2-diamine
CID 103387444

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-ylamino)propane-1-thiol?
The IUPAC name of 3-(1-aminopropan-2-ylamino)propane-1-thiol (CID 54076736) is 3-(1-aminopropan-2-ylamino)propane-1-thiol.
What is the SMILES notation for 3-(1-aminopropan-2-ylamino)propane-1-thiol?
The canonical SMILES for 3-(1-aminopropan-2-ylamino)propane-1-thiol is CC(CN)NCCCS.
What is the InChIKey of 3-(1-aminopropan-2-ylamino)propane-1-thiol?
The InChIKey is MKFXOEKEZKGNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-6(5-7)8-3-2-4-9/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-(1-aminopropan-2-ylamino)propane-1-thiol?
3-(1-aminopropan-2-ylamino)propane-1-thiol has a molecular weight of 148.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-ylamino)propane-1-thiol is sourced from PubChem (CID 54076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).