prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate

C12H12N2O2S — CID 2731992

IUPACprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1
InChIInChI=1S/C12H12N2O2S/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14/h1,3-5,7H,6,8H2,(H3,13,14)
InChIKeyQVKUCLSLQLPYKT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.60
Rot. Bonds4

About prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate

prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate (PubChem CID 2731992) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
PubChem CID2731992
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Nameprop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1
InChIInChI=1S/C12H12N2O2S/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14/h1,3-5,7H,6,8H2,(H3,13,14)
InChIKeyQVKUCLSLQLPYKT-UHFFFAOYSA-N
XLogP1.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
CID 2731991
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
Ethyl 3-[(methylthio)methyl]benzoate
CID 112724862
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
Methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide
CID 21178040
3-(Carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
CID 21144820
Amino{[2-(methoxycarbonyl)benzyl]sulfanyl}methaniminium bromide
CID 16413098
S-(2-Methoxycarbonylbenzyl)isothiourea.hydrochloride
CID 14275685
4-Thiocyanatobut-2-ynyl benzoate
CID 132471357
Methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
CID 18323874

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The IUPAC name of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate (CID 2731992) is prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate.
What is the SMILES notation for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The canonical SMILES for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate is [H]/N=C(\N)SCc1cccc(C(=O)OCC#C)c1.
What is the InChIKey of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The InChIKey is QVKUCLSLQLPYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-6-16-11(15)10-5-3-4-9(7-10)8-17-12(13)14/h1,3-5,7H,6,8H2,(H3,13,14).
What are the key properties of prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate?
prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate has a molecular weight of 248.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate is sourced from PubChem (CID 2731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).