2,3-bis(methylamino)but-3-ene-1-thiol

C6H14N2S — CID 166977704

IUPAC2,3-bis(methylamino)but-3-ene-1-thiol
SMILESC=C(NC)C(CS)NC
InChIInChI=1S/C6H14N2S/c1-5(7-2)6(4-9)8-3/h6-9H,1,4H2,2-3H3
InChIKeyJYCCIZKBKGGBSR-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.24
Rot. Bonds4

About 2,3-bis(methylamino)but-3-ene-1-thiol

2,3-bis(methylamino)but-3-ene-1-thiol (PubChem CID 166977704) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 2,3-bis(methylamino)but-3-ene-1-thiol.

Molecular Properties

Compound Name2,3-bis(methylamino)but-3-ene-1-thiol
PubChem CID166977704
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name2,3-bis(methylamino)but-3-ene-1-thiol
SMILESC=C(NC)C(CS)NC
InChIInChI=1S/C6H14N2S/c1-5(7-2)6(4-9)8-3/h6-9H,1,4H2,2-3H3
InChIKeyJYCCIZKBKGGBSR-UHFFFAOYSA-N
XLogP0.24
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-N-methyl-5-methylsulfanylpent-1-ene-2,3-diamine
CID 87925295
3-N-methyl-4-methylsulfanylbut-1-ene-2,3-diamine
CID 88573547
(Z)-2-(methylamino)but-1-ene-1-thiol
CID 88978512
(Z)-2-(ethylamino)but-1-ene-1-thiol
CID 89196747
(3S)-2-N-methyl-5-methylsulfanylpent-1-ene-2,3-diamine
CID 89278769
(Z)-3-amino-2-(methylamino)prop-1-ene-1-thiol
CID 89305261
(3S)-2-N-methylbut-1-ene-2,3-diamine
CID 117961572
3-(2-Aminoprop-2-enylamino)propane-1-thiol
CID 129033939
3-[2-(Methylamino)prop-2-enylamino]propane-1-thiol
CID 129033944
3-(Methylamino)but-3-ene-2-thiol
CID 135267600
3-(2-Aminoethylamino)but-3-ene-1-thiol
CID 138496225
2-N,3-N-dimethylbut-1-ene-2,3-diamine
CID 138746470

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylamino)but-3-ene-1-thiol?
The IUPAC name of 2,3-bis(methylamino)but-3-ene-1-thiol (CID 166977704) is 2,3-bis(methylamino)but-3-ene-1-thiol.
What is the SMILES notation for 2,3-bis(methylamino)but-3-ene-1-thiol?
The canonical SMILES for 2,3-bis(methylamino)but-3-ene-1-thiol is C=C(NC)C(CS)NC.
What is the InChIKey of 2,3-bis(methylamino)but-3-ene-1-thiol?
The InChIKey is JYCCIZKBKGGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-5(7-2)6(4-9)8-3/h6-9H,1,4H2,2-3H3.
What are the key properties of 2,3-bis(methylamino)but-3-ene-1-thiol?
2,3-bis(methylamino)but-3-ene-1-thiol has a molecular weight of 146.26 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylamino)but-3-ene-1-thiol is sourced from PubChem (CID 166977704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).