methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate

C18H26Cl2N4O3S — CID 173453202

IUPACmethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILESCCCCN(CCCC)C(=O)N=C(NC(=O)NSc1ccc(Cl)c(Cl)c1)OC
InChIInChI=1S/C18H26Cl2N4O3S/c1-4-6-10-24(11-7-5-2)18(26)22-17(27-3)21-16(25)23-28-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26)
InChIKeyVFMZYRGILCUFGL-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.32
Rot. Bonds8

About methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate

methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (PubChem CID 173453202) has the molecular formula C18H26Cl2N4O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
PubChem CID173453202
Molecular FormulaC18H26Cl2N4O3S
Molecular Weight449.40 g/mol
Exact Mass448.11
IUPAC Namemethyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILESCCCCN(CCCC)C(=O)N=C(NC(=O)NSc1ccc(Cl)c(Cl)c1)OC
InChIInChI=1S/C18H26Cl2N4O3S/c1-4-6-10-24(11-7-5-2)18(26)22-17(27-3)21-16(25)23-28-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26)
InChIKeyVFMZYRGILCUFGL-UHFFFAOYSA-N
XLogP5.32
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
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 methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The IUPAC name of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (CID 173453202) is methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.
What is the SMILES notation for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The canonical SMILES for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is CCCCN(CCCC)C(=O)N=C(NC(=O)NSc1ccc(Cl)c(Cl)c1)OC.
What is the InChIKey of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The InChIKey is VFMZYRGILCUFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3S/c1-4-6-10-24(11-7-5-2)18(26)22-17(27-3)21-16(25)23-28-13-8-9-14(19)15(20)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22,23,25,26).
What are the key properties of methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate has a molecular weight of 449.40 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is sourced from PubChem (CID 173453202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).