ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

C17H24Cl2N4O3S — CID 173453197

IUPACethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(C)CC
InChIInChI=1S/C17H24Cl2N4O3S/c1-6-11(3)23(17(26-7-2)20-15(24)22(4)5)16(25)21-27-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,21,25)
InChIKeyPRBHYHQGRBTNJS-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.88
Rot. Bonds5

About ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (PubChem CID 173453197) has the molecular formula C17H24Cl2N4O3S and a molecular weight of 435.38 g/mol. Its IUPAC name is ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
PubChem CID173453197
Molecular FormulaC17H24Cl2N4O3S
Molecular Weight435.38 g/mol
Exact Mass434.09
IUPAC Nameethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(C)CC
InChIInChI=1S/C17H24Cl2N4O3S/c1-6-11(3)23(17(26-7-2)20-15(24)22(4)5)16(25)21-27-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,21,25)
InChIKeyPRBHYHQGRBTNJS-UHFFFAOYSA-N
XLogP4.88
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (CID 173453197) is ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is CCOC(=NC(=O)N(C)C)N(C(=O)NSc1cc(Cl)cc(Cl)c1)C(C)CC.
What is the InChIKey of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The InChIKey is PRBHYHQGRBTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3S/c1-6-11(3)23(17(26-7-2)20-15(24)22(4)5)16(25)21-27-14-9-12(18)8-13(19)10-14/h8-11H,6-7H2,1-5H3,(H,21,25).
What are the key properties of ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate has a molecular weight of 435.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).