methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide

C12H14BrClN2O2S — CID 71452957

IUPACmethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide
SMILESBr.[H]/N=C(\N)SC/C(=C\c1ccccc1Cl)C(=O)OC
InChIInChI=1S/C12H13ClN2O2S.BrH/c1-17-11(16)9(7-18-12(14)15)6-8-4-2-3-5-10(8)13;/h2-6H,7H2,1H3,(H3,14,15);1H/b9-6+;
InChIKeyYUQHMAHQBRDNML-MLBSPLJJSA-N
MW365.68 g/mol
LogP3.10
Rot. Bonds4

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

methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide (PubChem CID 71452957) has the molecular formula C12H14BrClN2O2S and a molecular weight of 365.68 g/mol. Its IUPAC name is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide.

Molecular Properties

Compound Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide
PubChem CID71452957
Molecular FormulaC12H14BrClN2O2S
Molecular Weight365.68 g/mol
Exact Mass363.96
IUPAC Namemethyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide
SMILESBr.[H]/N=C(\N)SC/C(=C\c1ccccc1Cl)C(=O)OC
InChIInChI=1S/C12H13ClN2O2S.BrH/c1-17-11(16)9(7-18-12(14)15)6-8-4-2-3-5-10(8)13;/h2-6H,7H2,1H3,(H3,14,15);1H/b9-6+;
InChIKeyYUQHMAHQBRDNML-MLBSPLJJSA-N
XLogP3.10
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.68
LogP ≤ 53.10
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

methyl (Z)-3-(4-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71454711
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
CID 71456452
methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 24808775
methyl (Z)-3-(2-chlorophenyl)-2-[[(Z)-N,N'-diacetylcarbamimidoyl]sulfanylmethyl]prop-2-enoate
CID 71451134
methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71461869
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(4-fluorophenyl)prop-2-enoate;hydrobromide
CID 137635435
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(4-methylphenyl)prop-2-enoate;hydrobromide
CID 137660462
methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138972857
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
CID 71452958
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenyl-prop-2-enoate
CID 71456453
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(4-fluorophenyl)prop-2-enoate
CID 137628914
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(4-methylphenyl)prop-2-enoate
CID 137630506

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide?
The IUPAC name of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide (CID 71452957) is methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide.
What is the SMILES notation for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide?
The canonical SMILES for methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide is Br.[H]/N=C(\N)SC/C(=C\c1ccccc1Cl)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide?
The InChIKey is YUQHMAHQBRDNML-MLBSPLJJSA-N. The full InChI is InChI=1S/C12H13ClN2O2S.BrH/c1-17-11(16)9(7-18-12(14)15)6-8-4-2-3-5-10(8)13;/h2-6H,7H2,1H3,(H3,14,15);1H/b9-6+;.
What are the key properties of methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide?
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide has a molecular weight of 365.68 g/mol, XLogP of 3.10, 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-(2-chlorophenyl)prop-2-enoate;hydrobromide is sourced from PubChem (CID 71452957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).