2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol

C13H30N2S — CID 102998690

IUPAC2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol
SMILESCCN(CCCN(C)C)CC(CS)C(C)C
InChIInChI=1S/C13H30N2S/c1-6-15(9-7-8-14(4)5)10-13(11-16)12(2)3/h12-13,16H,6-11H2,1-5H3
InChIKeyPJMSEKMAUULCGX-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.46
Rot. Bonds9

About 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol

2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol (PubChem CID 102998690) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol
PubChem CID102998690
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol
SMILESCCN(CCCN(C)C)CC(CS)C(C)C
InChIInChI=1S/C13H30N2S/c1-6-15(9-7-8-14(4)5)10-13(11-16)12(2)3/h12-13,16H,6-11H2,1-5H3
InChIKeyPJMSEKMAUULCGX-UHFFFAOYSA-N
XLogP2.46
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propyl-ethylamino]-2-methylpropanenitrile
CID 115630903
N-[3-(dimethylamino)propyl]-N-ethyl-2-methylbutane-1,4-diamine
CID 102994226
N'-[3-[di(propan-2-yl)amino]propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 178016346
N'-ethyl-N,N-dimethyl-N'-[2-(3-methylbutan-2-ylamino)ethyl]propane-1,3-diamine
CID 102997818
1-N-[3-(dimethylamino)propyl]-1-N,2-N-diethylbutane-1,2-diamine
CID 102992396
1-[3-(dimethylamino)propyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 87581413
1,3-dibromopropane;N',N'-diethyl-N,N-dimethylpropane-1,3-diamine
CID 170854608
1-cyclopropyl-2-[3-(dimethylamino)propyl-ethylamino]ethanol
CID 102996311
N'-ethyl-N,N-dimethyl-N'-[2-(propan-2-ylamino)ethyl]propane-1,3-diamine
CID 114525572
N-ethyl-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 138647953
4-ethyl-N,N,5-trimethylhexan-1-amine
CID 91536277
4-[3-(dimethylamino)propyl-ethylamino]-3-(methylamino)butan-1-ol
CID 102992320

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol?
The IUPAC name of 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol (CID 102998690) is 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol is CCN(CCCN(C)C)CC(CS)C(C)C.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol?
The InChIKey is PJMSEKMAUULCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-6-15(9-7-8-14(4)5)10-13(11-16)12(2)3/h12-13,16H,6-11H2,1-5H3.
What are the key properties of 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol?
2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol has a molecular weight of 246.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-ethylamino]methyl]-3-methylbutane-1-thiol is sourced from PubChem (CID 102998690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).