butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate

C17H24Cl2N4O3S — CID 173453242

IUPACbutyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate
SMILESCCCCOC(=NC(=O)N(C)C)N(CC)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-17(20-15(24)22(3)4)23(6-2)16(25)21-27-12-8-9-13(18)14(19)11-12/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)
InChIKeyIHVWJDQCESRWBN-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.89
Rot. Bonds6

About butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate

butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate (PubChem CID 173453242) has the molecular formula C17H24Cl2N4O3S and a molecular weight of 435.38 g/mol. Its IUPAC name is butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate.

Molecular Properties

Compound Namebutyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate
PubChem CID173453242
Molecular FormulaC17H24Cl2N4O3S
Molecular Weight435.38 g/mol
Exact Mass434.09
IUPAC Namebutyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate
SMILESCCCCOC(=NC(=O)N(C)C)N(CC)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-17(20-15(24)22(3)4)23(6-2)16(25)21-27-12-8-9-13(18)14(19)11-12/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)
InChIKeyIHVWJDQCESRWBN-UHFFFAOYSA-N
XLogP4.89
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate?
The IUPAC name of butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate (CID 173453242) is butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate.
What is the SMILES notation for butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate?
The canonical SMILES for butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate is CCCCOC(=NC(=O)N(C)C)N(CC)C(=O)NSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate?
The InChIKey is IHVWJDQCESRWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-17(20-15(24)22(3)4)23(6-2)16(25)21-27-12-8-9-13(18)14(19)11-12/h8-9,11H,5-7,10H2,1-4H3,(H,21,25).
What are the key properties of butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate?
butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate has a molecular weight of 435.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate is sourced from PubChem (CID 173453242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).