methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate

C19H22N4O2S2 — CID 56836385

IUPACmethyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C19H22N4O2S2/c1-25-17(24)14-8-10-16(11-9-14)23-19(21)27-13-5-12-26-18(20)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H2,20,22)(H2,21,23)
InChIKeySIYNVHHONGDJBY-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.92
Rot. Bonds7

About methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate

methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate (PubChem CID 56836385) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
PubChem CID56836385
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C19H22N4O2S2/c1-25-17(24)14-8-10-16(11-9-14)23-19(21)27-13-5-12-26-18(20)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H2,20,22)(H2,21,23)
InChIKeySIYNVHHONGDJBY-UHFFFAOYSA-N
XLogP3.92
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
CID 145494403
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8902849
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207
butanamide;methyl benzoate
CID 174540365
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
CID 71451133
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate?
The IUPAC name of methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate (CID 56836385) is methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate is COC(=O)c1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate?
The InChIKey is SIYNVHHONGDJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-25-17(24)14-8-10-16(11-9-14)23-19(21)27-13-5-12-26-18(20)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H2,20,22)(H2,21,23).
What are the key properties of methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate?
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate has a molecular weight of 402.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate is sourced from PubChem (CID 56836385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).