[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid

C10H16N2O4S — CID 155023973

IUPAC[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C(SC)N(CC=C)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-4-6-11(9(13)14)8(17-3)12(7-5-2)10(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16)
InChIKeyWFLJGIXMPYDMLZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.97
Rot. Bonds7

About [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid

[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid (PubChem CID 155023973) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid
PubChem CID155023973
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C(SC)N(CC=C)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-4-6-11(9(13)14)8(17-3)12(7-5-2)10(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16)
InChIKeyWFLJGIXMPYDMLZ-UHFFFAOYSA-N
XLogP1.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-aminopropan-2-yl(prop-2-enyl)carbamic acid
CID 122620115
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
CID 87757841
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid
CID 58153238
N,N'-dimethyl-N,N'-bis(prop-2-enyl)oxamide
CID 71483404
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
carbonic acid;N,N-dihydroxyprop-2-en-1-amine
CID 129188900
2-(methylamino)-N-propan-2-yl-N-prop-2-enylpropanamide
CID 62638239
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948460
chloromethane;N-methyl-N-prop-2-enylprop-2-en-1-amine;prop-2-enoic acid
CID 22495089
2-oxoethyl(prop-2-enyl)carbamic acid
CID 22125686

Frequently Asked Questions

What is the IUPAC name of [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid?
The IUPAC name of [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid (CID 155023973) is [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid?
The canonical SMILES for [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)C(SC)N(CC=C)C(=O)O.
What is the InChIKey of [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid?
The InChIKey is WFLJGIXMPYDMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-4-6-11(9(13)14)8(17-3)12(7-5-2)10(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16).
What are the key properties of [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid?
[[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid has a molecular weight of 260.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxy(prop-2-enyl)amino]-methylsulfanylmethyl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 155023973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).