(E)-3-(methylamino)prop-2-enethioic S-acid

C4H7NOS — CID 87476342

IUPAC(E)-3-(methylamino)prop-2-enethioic S-acid
SMILESCN/C=C/C(=O)S
InChIInChI=1S/C4H7NOS/c1-5-3-2-4(6)7/h2-3,5H,1H3,(H,6,7)/b3-2+
InChIKeyIGTGVWNWDIBRKD-NSCUHMNNSA-N
MW117.17 g/mol
LogP0.18
Rot. Bonds2

About (E)-3-(methylamino)prop-2-enethioic S-acid

(E)-3-(methylamino)prop-2-enethioic S-acid (PubChem CID 87476342) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is (E)-3-(methylamino)prop-2-enethioic S-acid.

Molecular Properties

Compound Name(E)-3-(methylamino)prop-2-enethioic S-acid
PubChem CID87476342
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name(E)-3-(methylamino)prop-2-enethioic S-acid
SMILESCN/C=C/C(=O)S
InChIInChI=1S/C4H7NOS/c1-5-3-2-4(6)7/h2-3,5H,1H3,(H,6,7)/b3-2+
InChIKeyIGTGVWNWDIBRKD-NSCUHMNNSA-N
XLogP0.18
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4,4,5,5,5-pentafluoro-1-(methylamino)pent-1-en-3-one
CID 15892726
(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol
CID 126635760
(Z)-3-(methylamino)prop-2-enethioamide
CID 59970793
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668
propyl 3-(methylamino)prop-2-enoate;hydrochloride
CID 141042044
(E)-3-(methylamino)-1-morpholin-4-ylprop-2-en-1-one
CID 129407797
copper;methylcarbamothioic S-acid
CID 161427442
(1Z)-N,3-dimethylpenta-1,3,4-trien-1-amine
CID 176958056
[(E)-1-chloro-3-(methylamino)prop-2-enylidene]-dimethylazanium
CID 153236668
(1Z)-N-methyl-3-methylsulfanylbuta-1,3-dien-1-amine
CID 148853023
(2Z,4Z)-5-(methylamino)-3-propan-2-ylpenta-2,4-dienal
CID 169269708
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)prop-2-enethioic S-acid?
The IUPAC name of (E)-3-(methylamino)prop-2-enethioic S-acid (CID 87476342) is (E)-3-(methylamino)prop-2-enethioic S-acid.
What is the SMILES notation for (E)-3-(methylamino)prop-2-enethioic S-acid?
The canonical SMILES for (E)-3-(methylamino)prop-2-enethioic S-acid is CN/C=C/C(=O)S.
What is the InChIKey of (E)-3-(methylamino)prop-2-enethioic S-acid?
The InChIKey is IGTGVWNWDIBRKD-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7NOS/c1-5-3-2-4(6)7/h2-3,5H,1H3,(H,6,7)/b3-2+.
What are the key properties of (E)-3-(methylamino)prop-2-enethioic S-acid?
(E)-3-(methylamino)prop-2-enethioic S-acid has a molecular weight of 117.17 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)prop-2-enethioic S-acid is sourced from PubChem (CID 87476342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).