1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol

C12H18N2S — CID 138745232

IUPAC1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol
SMILESC=C(CC(S)Cn1c(=C)ccc1=C)NC
InChIInChI=1S/C12H18N2S/c1-9(13-4)7-12(15)8-14-10(2)5-6-11(14)3/h5-6,12-13,15H,1-3,7-8H2,4H3
InChIKeyLKOOIVKGMIJTHA-UHFFFAOYSA-N
MW222.36 g/mol
LogP0.73
Rot. Bonds5

About 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol

1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol (PubChem CID 138745232) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol.

Molecular Properties

Compound Name1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol
PubChem CID138745232
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol
SMILESC=C(CC(S)Cn1c(=C)ccc1=C)NC
InChIInChI=1S/C12H18N2S/c1-9(13-4)7-12(15)8-14-10(2)5-6-11(14)3/h5-6,12-13,15H,1-3,7-8H2,4H3
InChIKeyLKOOIVKGMIJTHA-UHFFFAOYSA-N
XLogP0.73
TPSA16.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol?
The IUPAC name of 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol (CID 138745232) is 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol.
What is the SMILES notation for 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol?
The canonical SMILES for 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol is C=C(CC(S)Cn1c(=C)ccc1=C)NC.
What is the InChIKey of 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol?
The InChIKey is LKOOIVKGMIJTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(13-4)7-12(15)8-14-10(2)5-6-11(14)3/h5-6,12-13,15H,1-3,7-8H2,4H3.
What are the key properties of 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol?
1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol has a molecular weight of 222.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylidenepyrrol-1-yl)-4-(methylamino)pent-4-ene-2-thiol is sourced from PubChem (CID 138745232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).