methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate

C7H13NS2 — CID 89277829

IUPACmethyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate
SMILESC=C(C)/N=C(\SC)C(C)S
InChIInChI=1S/C7H13NS2/c1-5(2)8-7(10-4)6(3)9/h6,9H,1H2,2-4H3/b8-7-
InChIKeyXAYBRSMERVZHJL-FPLPWBNLSA-N
MW175.32 g/mol
LogP2.60
Rot. Bonds2

About methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate

methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate (PubChem CID 89277829) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate.

Molecular Properties

Compound Namemethyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate
PubChem CID89277829
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Namemethyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate
SMILESC=C(C)/N=C(\SC)C(C)S
InChIInChI=1S/C7H13NS2/c1-5(2)8-7(10-4)6(3)9/h6,9H,1H2,2-4H3/b8-7-
InChIKeyXAYBRSMERVZHJL-FPLPWBNLSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate?
The IUPAC name of methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate (CID 89277829) is methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate.
What is the SMILES notation for methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate?
The canonical SMILES for methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate is C=C(C)/N=C(\SC)C(C)S.
What is the InChIKey of methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate?
The InChIKey is XAYBRSMERVZHJL-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H13NS2/c1-5(2)8-7(10-4)6(3)9/h6,9H,1H2,2-4H3/b8-7-.
What are the key properties of methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate?
methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate has a molecular weight of 175.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-prop-1-en-2-yl-2-sulfanylpropanimidothioate is sourced from PubChem (CID 89277829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).