2-[(dibutylamino)methyl]prop-2-ene-1-thiol

C12H25NS — CID 103073262

IUPAC2-[(dibutylamino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCCC)CCCC
InChIInChI=1S/C12H25NS/c1-4-6-8-13(9-7-5-2)10-12(3)11-14/h14H,3-11H2,1-2H3
InChIKeyXHVKUKPXUYMNPK-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.37
Rot. Bonds9

About 2-[(dibutylamino)methyl]prop-2-ene-1-thiol

2-[(dibutylamino)methyl]prop-2-ene-1-thiol (PubChem CID 103073262) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-[(dibutylamino)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(dibutylamino)methyl]prop-2-ene-1-thiol
PubChem CID103073262
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-[(dibutylamino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCCC)CCCC
InChIInChI=1S/C12H25NS/c1-4-6-8-13(9-7-5-2)10-12(3)11-14/h14H,3-11H2,1-2H3
InChIKeyXHVKUKPXUYMNPK-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
4-[Bis(prop-2-enyl)amino]butane-1-thiol
CID 88316902
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
2-Methyl-4-pyrrolidin-1-ylbut-2-ene-1-thiol
CID 91194074
(1-Butylazetidin-3-ylidene)methanethiol
CID 139336469
(1-Butylazetidin-3-ylidene)methylsulfanium
CID 142624926
[Ethyl(2-methylprop-2-enyl)amino]methanethiol
CID 142982158
2-(Pyrrolidin-1-ylmethyl)but-2-ene-1-thiol
CID 173104896
4-[Ethyl(2-methylbutyl)amino]but-2-ene-1-thiol
CID 80016446
4-[Butyl(ethyl)amino]but-2-ene-1-thiol
CID 80017956
4-[Butyl(methyl)amino]but-2-ene-1-thiol
CID 80018602
4-[Methyl(3-methylbutyl)amino]but-2-ene-1-thiol
CID 80019310

Frequently Asked Questions

What is the IUPAC name of 2-[(dibutylamino)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(dibutylamino)methyl]prop-2-ene-1-thiol (CID 103073262) is 2-[(dibutylamino)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(dibutylamino)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(dibutylamino)methyl]prop-2-ene-1-thiol is C=C(CS)CN(CCCC)CCCC.
What is the InChIKey of 2-[(dibutylamino)methyl]prop-2-ene-1-thiol?
The InChIKey is XHVKUKPXUYMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-4-6-8-13(9-7-5-2)10-12(3)11-14/h14H,3-11H2,1-2H3.
What are the key properties of 2-[(dibutylamino)methyl]prop-2-ene-1-thiol?
2-[(dibutylamino)methyl]prop-2-ene-1-thiol has a molecular weight of 215.41 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibutylamino)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).