methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate

C14H20N2O3S — CID 8775881

IUPACmethyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC[C@H](C)/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O3S/c1-10(8-18-2)16-14(15)20-9-11-5-4-6-12(7-11)13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H2,15,16)/t10-/m0/s1
InChIKeyWQCRUVDDKLYXTE-JTQLQIEISA-N
MW296.39 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate

methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate (PubChem CID 8775881) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
PubChem CID8775881
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC[C@H](C)/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O3S/c1-10(8-18-2)16-14(15)20-9-11-5-4-6-12(7-11)13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H2,15,16)/t10-/m0/s1
InChIKeyWQCRUVDDKLYXTE-JTQLQIEISA-N
XLogP2.06
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775780
methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775923
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate (CID 8775881) is methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate is COC[C@H](C)/N=C(\N)SCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate?
The InChIKey is WQCRUVDDKLYXTE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(8-18-2)16-14(15)20-9-11-5-4-6-12(7-11)13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H2,15,16)/t10-/m0/s1.
What are the key properties of methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate?
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate has a molecular weight of 296.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8775881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).