3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine

C5H10N2OS — CID 174151442

IUPAC3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(SO)=C(C)N
InChIInChI=1S/C5H10N2OS/c1-4(6)5(9-8)3-7-2/h3,8H,6H2,1-2H3/b5-4?,7-3+
InChIKeyCTACPVWGUXSADD-WEJKQIJESA-N
MW146.22 g/mol
LogP1.08
Rot. Bonds2

About 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine

3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine (PubChem CID 174151442) has the molecular formula C5H10N2OS and a molecular weight of 146.22 g/mol. Its IUPAC name is 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine.

Molecular Properties

Compound Name3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine
PubChem CID174151442
Molecular FormulaC5H10N2OS
Molecular Weight146.22 g/mol
Exact Mass146.05
IUPAC Name3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(SO)=C(C)N
InChIInChI=1S/C5H10N2OS/c1-4(6)5(9-8)3-7-2/h3,8H,6H2,1-2H3/b5-4?,7-3+
InChIKeyCTACPVWGUXSADD-WEJKQIJESA-N
XLogP1.08
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine?
The IUPAC name of 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine (CID 174151442) is 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine.
What is the SMILES notation for 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine?
The canonical SMILES for 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine is C/N=C/C(SO)=C(C)N.
What is the InChIKey of 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine?
The InChIKey is CTACPVWGUXSADD-WEJKQIJESA-N. The full InChI is InChI=1S/C5H10N2OS/c1-4(6)5(9-8)3-7-2/h3,8H,6H2,1-2H3/b5-4?,7-3+.
What are the key properties of 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine?
3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine has a molecular weight of 146.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyl-4-methyliminobut-2-en-2-amine is sourced from PubChem (CID 174151442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).