[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate

C18H20N4O3S — CID 176535441

IUPAC[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NN=C=CC(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-14-8-10-17(11-9-14)26(23,24)25-22-18(19)21-20-13-12-15(2)16-6-4-3-5-7-16/h3-12,15H,1-2H3,(H3,19,21,22)
InChIKeyMNDHRVABCKVEBR-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.46
Rot. Bonds6

About [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate

[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate (PubChem CID 176535441) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
PubChem CID176535441
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NN=C=CC(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-14-8-10-17(11-9-14)26(23,24)25-22-18(19)21-20-13-12-15(2)16-6-4-3-5-7-16/h3-12,15H,1-2H3,(H3,19,21,22)
InChIKeyMNDHRVABCKVEBR-UHFFFAOYSA-N
XLogP2.46
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
CID 173143427
[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
CID 91116728
[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023928
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023905
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
CID 46845587
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023971
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
CID 172832432
CID 172832432
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate (CID 176535441) is [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(N)=NN=C=CC(C)c2ccccc2)cc1.
What is the InChIKey of [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate?
The InChIKey is MNDHRVABCKVEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-14-8-10-17(11-9-14)26(23,24)25-22-18(19)21-20-13-12-15(2)16-6-4-3-5-7-16/h3-12,15H,1-2H3,(H3,19,21,22).
What are the key properties of [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate?
[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate has a molecular weight of 372.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 176535441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).