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

C12H15BrN2O2S — CID 71456452

IUPACmethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
SMILESBr.[H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O2S.BrH/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);1H/b10-7+;
InChIKeyYYLRAQSEWYYZMB-HCUGZAAXSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds4

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

methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide (PubChem CID 71456452) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
PubChem CID71456452
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
SMILESBr.[H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O2S.BrH/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);1H/b10-7+;
InChIKeyYYLRAQSEWYYZMB-HCUGZAAXSA-N
XLogP2.45
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.45
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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Related Compounds

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CID 139256365
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
CID 71451133
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
CID 42625123

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide?
The IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide (CID 71456452) is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide.
What is the SMILES notation for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide?
The canonical SMILES for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide is Br.[H]/N=C(\N)SC/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide?
The InChIKey is YYLRAQSEWYYZMB-HCUGZAAXSA-N. The full InChI is InChI=1S/C12H14N2O2S.BrH/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);1H/b10-7+;.
What are the key properties of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide?
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide has a molecular weight of 331.24 g/mol, XLogP of 2.45, 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;hydrobromide is sourced from PubChem (CID 71456452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).