1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol

C12H28N2OS — CID 167242562

IUPAC1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol
SMILESCC(S)CNCCCOCCCNC(C)C
InChIInChI=1S/C12H28N2OS/c1-11(2)14-7-5-9-15-8-4-6-13-10-12(3)16/h11-14,16H,4-10H2,1-3H3
InChIKeyXELICHFQHSPWHB-UHFFFAOYSA-N
MW248.44 g/mol
LogP1.69
Rot. Bonds11

About 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol

1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol (PubChem CID 167242562) has the molecular formula C12H28N2OS and a molecular weight of 248.44 g/mol. Its IUPAC name is 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol.

Molecular Properties

Compound Name1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol
PubChem CID167242562
Molecular FormulaC12H28N2OS
Molecular Weight248.44 g/mol
Exact Mass248.19
IUPAC Name1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol
SMILESCC(S)CNCCCOCCCNC(C)C
InChIInChI=1S/C12H28N2OS/c1-11(2)14-7-5-9-15-8-4-6-13-10-12(3)16/h11-14,16H,4-10H2,1-3H3
InChIKeyXELICHFQHSPWHB-UHFFFAOYSA-N
XLogP1.69
TPSA33.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]propane-2-thiol
CID 167242879
N'-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 103208163
8-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]octane-2-thiol
CID 138728442
4-pentoxy-N-propan-2-ylbutan-1-amine
CID 62449715
2-methyl-1-[3-(propan-2-ylamino)propoxy]propan-2-ol
CID 106939709
4-[2-(2-ethoxyethoxy)ethoxy]-N-propan-2-ylbutan-1-amine
CID 146693023
methyl 3-[3-(propan-2-ylamino)propoxy]propanoate
CID 106939689
N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-2-methylpropan-1-amine
CID 104560835
5-(4-methylpentoxy)-N-propan-2-ylpentan-1-amine
CID 62457764
3-(2-ethylbutoxy)-N-propan-2-ylpropan-1-amine
CID 82929077
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-propan-2-ylpentan-1-amine
CID 104566618
3-(2,2-dimethoxyethoxy)-N-propan-2-ylpropan-1-amine
CID 115486739

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol?
The IUPAC name of 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol (CID 167242562) is 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol.
What is the SMILES notation for 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol?
The canonical SMILES for 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol is CC(S)CNCCCOCCCNC(C)C.
What is the InChIKey of 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol?
The InChIKey is XELICHFQHSPWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2OS/c1-11(2)14-7-5-9-15-8-4-6-13-10-12(3)16/h11-14,16H,4-10H2,1-3H3.
What are the key properties of 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol?
1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol has a molecular weight of 248.44 g/mol, XLogP of 1.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(propan-2-ylamino)propoxy]propylamino]propane-2-thiol is sourced from PubChem (CID 167242562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).