ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate

C13H18N4O3S — CID 21442328

IUPACethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCC)N(C(=O)NSc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C13H18N4O3S/c1-4-20-11(14)17(13(19)16(2)3)12(18)15-21-10-8-6-5-7-9-10/h5-9,14H,4H2,1-3H3,(H,15,18)/b14-11-
InChIKeyWTTNZXBCPNEVAB-KAMYIIQDSA-N
MW310.38 g/mol
LogP2.36
Rot. Bonds3

About ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate

ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442328) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
PubChem CID21442328
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCC)N(C(=O)NSc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C13H18N4O3S/c1-4-20-11(14)17(13(19)16(2)3)12(18)15-21-10-8-6-5-7-9-10/h5-9,14H,4H2,1-3H3,(H,15,18)/b14-11-
InChIKeyWTTNZXBCPNEVAB-KAMYIIQDSA-N
XLogP2.36
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.36
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethylcarbamoyl-(C-ethoxycarbonimidoyl)-methyl-(phenylsulfanylcarbamoyl)azanium
CID 21441921
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
phenylsulfanylurea
CID 22219022
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253
ethyl 2-phenylsulfanylethanimidate;hydrochloride
CID 71342769
phenyl N-(diethylcarbamoyl)carbamimidothioate
CID 173453331
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
CID 139239943
CID 139239943
benzenecarboximidamide;propanoic acid
CID 159833627
ethyl 3-(2-hydroxyphenyl)-3-iminopropanoate
CID 135692474
1,1-diethyl-3-(phenylsulfanylamino)urea
CID 151507405

Frequently Asked Questions

What is the IUPAC name of ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate (CID 21442328) is ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OCC)N(C(=O)NSc1ccccc1)C(=O)N(C)C.
What is the InChIKey of ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate?
The InChIKey is WTTNZXBCPNEVAB-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-20-11(14)17(13(19)16(2)3)12(18)15-21-10-8-6-5-7-9-10/h5-9,14H,4H2,1-3H3,(H,15,18)/b14-11-.
What are the key properties of ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate?
ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate has a molecular weight of 310.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).