3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate

C12H15N4O2S- — CID 163758106

IUPAC3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate
SMILESC=NC(=NNC1CNC1)c1cc(S(=O)[O-])ccc1C
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-10(19(17)18)5-11(8)12(13-2)16-15-9-6-14-7-9/h3-5,9,14-15H,2,6-7H2,1H3,(H,17,18)/p-1
InChIKeyUMSJKDCYPINPKX-UHFFFAOYSA-M
MW279.35 g/mol
LogP0.16
Rot. Bonds4

About 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate

3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate (PubChem CID 163758106) has the molecular formula C12H15N4O2S- and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate
PubChem CID163758106
Molecular FormulaC12H15N4O2S-
Molecular Weight279.35 g/mol
Exact Mass279.09
IUPAC Name3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate
SMILESC=NC(=NNC1CNC1)c1cc(S(=O)[O-])ccc1C
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-10(19(17)18)5-11(8)12(13-2)16-15-9-6-14-7-9/h3-5,9,14-15H,2,6-7H2,1H3,(H,17,18)/p-1
InChIKeyUMSJKDCYPINPKX-UHFFFAOYSA-M
XLogP0.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 50.16
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
4-methoxy-3-methylbenzenesulfinate
CID 23442728
3-azido-4-methylbenzenesulfinate
CID 57213672
N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
5-fluoro-2-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389522
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide;hydrochloride
CID 120946846
2,4-difluoro-5-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449965
4-(azetidin-3-ylamino)-2-methylbenzamide
CID 81279115
4-bromo-2-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451440
2-fluoro-5-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451435
2-methyl-5-methylsulfanyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426358

Frequently Asked Questions

What is the IUPAC name of 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate?
The IUPAC name of 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate (CID 163758106) is 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate.
What is the SMILES notation for 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate?
The canonical SMILES for 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate is C=NC(=NNC1CNC1)c1cc(S(=O)[O-])ccc1C.
What is the InChIKey of 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate?
The InChIKey is UMSJKDCYPINPKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N4O2S/c1-8-3-4-10(19(17)18)5-11(8)12(13-2)16-15-9-6-14-7-9/h3-5,9,14-15H,2,6-7H2,1H3,(H,17,18)/p-1.
What are the key properties of 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate?
3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate has a molecular weight of 279.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate is sourced from PubChem (CID 163758106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).