methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride

C19H24ClN3O4S — CID 159987936

IUPACmethyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(N)=S)cc1.Cl
InChIInChI=1S/C10H12N2O2S.C9H11NO2.ClH/c1-14-9(13)8-4-2-7(3-5-8)6-12-10(11)15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6H2,1H3,(H3,11,12,15);2-5H,6,10H2,1H3;1H
InChIKeyKHLJODCDZIJXLL-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride

methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride (PubChem CID 159987936) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
PubChem CID159987936
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Namemethyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(N)=S)cc1.Cl
InChIInChI=1S/C10H12N2O2S.C9H11NO2.ClH/c1-14-9(13)8-4-2-7(3-5-8)6-12-10(11)15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6H2,1H3,(H3,11,12,15);2-5H,6,10H2,1H3;1H
InChIKeyKHLJODCDZIJXLL-UHFFFAOYSA-N
XLogP2.16
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
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dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
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1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
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methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride (CID 159987936) is methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(N)=S)cc1.Cl.
What is the InChIKey of methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride?
The InChIKey is KHLJODCDZIJXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.C9H11NO2.ClH/c1-14-9(13)8-4-2-7(3-5-8)6-12-10(11)15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6H2,1H3,(H3,11,12,15);2-5H,6,10H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride?
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 159987936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).