(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol

C6H11NS2 — CID 155264952

IUPAC(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol
SMILESC=N/C=C(\SC)C(C)S
InChIInChI=1S/C6H11NS2/c1-5(8)6(9-3)4-7-2/h4-5,8H,2H2,1,3H3/b6-4-
InChIKeyCRXUCZNRDSIHAB-XQRVVYSFSA-N
MW161.29 g/mol
LogP2.21
Rot. Bonds3

About (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol

(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol (PubChem CID 155264952) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol.

Molecular Properties

Compound Name(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol
PubChem CID155264952
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Name(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol
SMILESC=N/C=C(\SC)C(C)S
InChIInChI=1S/C6H11NS2/c1-5(8)6(9-3)4-7-2/h4-5,8H,2H2,1,3H3/b6-4-
InChIKeyCRXUCZNRDSIHAB-XQRVVYSFSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol?
The IUPAC name of (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol (CID 155264952) is (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol.
What is the SMILES notation for (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol?
The canonical SMILES for (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol is C=N/C=C(\SC)C(C)S.
What is the InChIKey of (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol?
The InChIKey is CRXUCZNRDSIHAB-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H11NS2/c1-5(8)6(9-3)4-7-2/h4-5,8H,2H2,1,3H3/b6-4-.
What are the key properties of (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol?
(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol has a molecular weight of 161.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol is sourced from PubChem (CID 155264952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).