methanethiol;prop-2-enylcarbamic acid

C5H11NO2S — CID 175464551

IUPACmethanethiol;prop-2-enylcarbamic acid
SMILESC=CCNC(=O)O.CS
InChIInChI=1S/C4H7NO2.CH4S/c1-2-3-5-4(6)7;1-2/h2,5H,1,3H2,(H,6,7);2H,1H3
InChIKeyWYQOHWMQZRBALR-UHFFFAOYSA-N
MW149.21 g/mol
LogP0.99
Rot. Bonds2

About methanethiol;prop-2-enylcarbamic acid

methanethiol;prop-2-enylcarbamic acid (PubChem CID 175464551) has the molecular formula C5H11NO2S and a molecular weight of 149.21 g/mol. Its IUPAC name is methanethiol;prop-2-enylcarbamic acid.

Molecular Properties

Compound Namemethanethiol;prop-2-enylcarbamic acid
PubChem CID175464551
Molecular FormulaC5H11NO2S
Molecular Weight149.21 g/mol
Exact Mass149.05
IUPAC Namemethanethiol;prop-2-enylcarbamic acid
SMILESC=CCNC(=O)O.CS
InChIInChI=1S/C4H7NO2.CH4S/c1-2-3-5-4(6)7;1-2/h2,5H,1,3H2,(H,6,7);2H,1H3
InChIKeyWYQOHWMQZRBALR-UHFFFAOYSA-N
XLogP0.99
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylcarbamic acid;hydrate
CID 173458484
(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
4-hydroxy-2-methylidenebutanamide;prop-2-enylcarbamic acid
CID 87552237
ethane;N-prop-2-enylprop-2-enamide
CID 142535548
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
molybdenum;hexakis(N-prop-2-enylcarbamothioate)
CID 173070392
2-methyl-N-prop-2-enylbutanamide
CID 20811204

Frequently Asked Questions

What is the IUPAC name of methanethiol;prop-2-enylcarbamic acid?
The IUPAC name of methanethiol;prop-2-enylcarbamic acid (CID 175464551) is methanethiol;prop-2-enylcarbamic acid.
What is the SMILES notation for methanethiol;prop-2-enylcarbamic acid?
The canonical SMILES for methanethiol;prop-2-enylcarbamic acid is C=CCNC(=O)O.CS.
What is the InChIKey of methanethiol;prop-2-enylcarbamic acid?
The InChIKey is WYQOHWMQZRBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.CH4S/c1-2-3-5-4(6)7;1-2/h2,5H,1,3H2,(H,6,7);2H,1H3.
What are the key properties of methanethiol;prop-2-enylcarbamic acid?
methanethiol;prop-2-enylcarbamic acid has a molecular weight of 149.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;prop-2-enylcarbamic acid is sourced from PubChem (CID 175464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).