methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate

C12H14N2O2S — CID 71456453

IUPACmethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O2S/c1-16-11(15)10(8-17-12(13)14)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14)/b10-7+
InChIKeyCZPHRQWVRSNTLQ-JXMROGBWSA-N
MW250.32 g/mol
LogP1.87
Rot. Bonds4

About methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate

methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate (PubChem CID 71456453) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate
PubChem CID71456453
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O2S/c1-16-11(15)10(8-17-12(13)14)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14)/b10-7+
InChIKeyCZPHRQWVRSNTLQ-JXMROGBWSA-N
XLogP1.87
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate (CID 71456453) is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate is [H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate?
The InChIKey is CZPHRQWVRSNTLQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-11(15)10(8-17-12(13)14)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14)/b10-7+.
What are the key properties of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate?
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate has a molecular weight of 250.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 71456453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).