dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium

C14H21N4O3S+ — CID 21441921

IUPACdimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium
SMILES[H]/N=C(\OCC)[N+](C)(C(=O)NSc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C14H20N4O3S/c1-5-21-12(15)18(4,14(20)17(2)3)13(19)16-22-11-9-7-6-8-10-11/h6-10,15H,5H2,1-4H3/p+1/b15-12-
InChIKeyHRZKFMNQSHMGLI-QINSGFPZSA-O
MW325.41 g/mol
LogP2.50
Rot. Bonds3

About dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium

dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium (PubChem CID 21441921) has the molecular formula C14H21N4O3S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium.

Molecular Properties

Compound Namedimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium
PubChem CID21441921
Molecular FormulaC14H21N4O3S+
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Namedimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium
SMILES[H]/N=C(\OCC)[N+](C)(C(=O)NSc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C14H20N4O3S/c1-5-21-12(15)18(4,14(20)17(2)3)13(19)16-22-11-9-7-6-8-10-11/h6-10,15H,5H2,1-4H3/p+1/b15-12-
InChIKeyHRZKFMNQSHMGLI-QINSGFPZSA-O
XLogP2.50
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
CID 21442328
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
phenylsulfanylurea
CID 22219022
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-phenylsulfanylethanimidate;hydrochloride
CID 71342769
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
3-amino-N-benzyl-3-imino-N-methylpropanamide
CID 99990430
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium?
The IUPAC name of dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium (CID 21441921) is dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium.
What is the SMILES notation for dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium?
The canonical SMILES for dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium is [H]/N=C(\OCC)[N+](C)(C(=O)NSc1ccccc1)C(=O)N(C)C.
What is the InChIKey of dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium?
The InChIKey is HRZKFMNQSHMGLI-QINSGFPZSA-O. The full InChI is InChI=1S/C14H20N4O3S/c1-5-21-12(15)18(4,14(20)17(2)3)13(19)16-22-11-9-7-6-8-10-11/h6-10,15H,5H2,1-4H3/p+1/b15-12-.
What are the key properties of dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium?
dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium has a molecular weight of 325.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium is sourced from PubChem (CID 21441921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).