methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide

C10H12BrN2O2S- — CID 21178040

IUPACmethyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide
SMILES[Br-].[H]/N=C(\N)SCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H12N2O2S.BrH/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H/p-1
InChIKeyVTHQEXFLCMZPBW-UHFFFAOYSA-M
MW304.19 g/mol
LogP-1.40
Rot. Bonds3

About methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide

methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide (PubChem CID 21178040) has the molecular formula C10H12BrN2O2S- and a molecular weight of 304.19 g/mol. Its IUPAC name is methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide.

Molecular Properties

Compound Namemethyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide
PubChem CID21178040
Molecular FormulaC10H12BrN2O2S-
Molecular Weight304.19 g/mol
Exact Mass302.98
IUPAC Namemethyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide
SMILES[Br-].[H]/N=C(\N)SCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H12N2O2S.BrH/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H/p-1
InChIKeyVTHQEXFLCMZPBW-UHFFFAOYSA-M
XLogP-1.40
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 5-1.40
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'}

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Related Compounds

Methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 2384734
Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
4-[(Carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride
CID 2732069
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 4-(((dimethylcarbamothioyl)thio)methyl)ben
CID 1542458
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
Ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
CID 146674422
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
CID 2731991
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731992

Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide?
The IUPAC name of methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide (CID 21178040) is methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide.
What is the SMILES notation for methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide?
The canonical SMILES for methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide is [Br-].[H]/N=C(\N)SCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide?
The InChIKey is VTHQEXFLCMZPBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O2S.BrH/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H/p-1.
What are the key properties of methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide?
methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide has a molecular weight of 304.19 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbamimidoylsulfanylmethyl)benzoate bromide is sourced from PubChem (CID 21178040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).