methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium

C13H23N4O3S+ — CID 21442090

IUPACmethylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium
SMILES[H]/N=C(\OCC=C)[N+](C(=O)NC)(C(=O)NSCC=C)C(C)C
InChIInChI=1S/C13H22N4O3S/c1-6-8-20-11(14)17(10(3)4,12(18)15-5)13(19)16-21-9-7-2/h6-7,10,14H,1-2,8-9H2,3-5H3,(H-,15,16,18,19)/p+1/b14-11-
InChIKeyWNBDXHABMGWFPK-KAMYIIQDSA-O
MW315.42 g/mol
LogP2.23
Rot. Bonds6

About methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium

methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium (PubChem CID 21442090) has the molecular formula C13H23N4O3S+ and a molecular weight of 315.42 g/mol. Its IUPAC name is methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium.

Molecular Properties

Compound Namemethylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium
PubChem CID21442090
Molecular FormulaC13H23N4O3S+
Molecular Weight315.42 g/mol
Exact Mass315.15
IUPAC Namemethylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium
SMILES[H]/N=C(\OCC=C)[N+](C(=O)NC)(C(=O)NSCC=C)C(C)C
InChIInChI=1S/C13H22N4O3S/c1-6-8-20-11(14)17(10(3)4,12(18)15-5)13(19)16-21-9-7-2/h6-7,10,14H,1-2,8-9H2,3-5H3,(H-,15,16,18,19)/p+1/b14-11-
InChIKeyWNBDXHABMGWFPK-KAMYIIQDSA-O
XLogP2.23
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium?
The IUPAC name of methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium (CID 21442090) is methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium.
What is the SMILES notation for methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium?
The canonical SMILES for methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium is [H]/N=C(\OCC=C)[N+](C(=O)NC)(C(=O)NSCC=C)C(C)C.
What is the InChIKey of methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium?
The InChIKey is WNBDXHABMGWFPK-KAMYIIQDSA-O. The full InChI is InChI=1S/C13H22N4O3S/c1-6-8-20-11(14)17(10(3)4,12(18)15-5)13(19)16-21-9-7-2/h6-7,10,14H,1-2,8-9H2,3-5H3,(H-,15,16,18,19)/p+1/b14-11-.
What are the key properties of methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium?
methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium has a molecular weight of 315.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium is sourced from PubChem (CID 21442090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).