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

C18H26Cl2N4O3S — CID 173453363

IUPACpropan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCCCN(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-6-7-8-24(18(27-12(2)3)21-16(25)23(4)5)17(26)22-28-15-10-13(19)9-14(20)11-15/h9-12H,6-8H2,1-5H3,(H,22,26)
InChIKeyFOSYWYITVAKXMA-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.27
Rot. Bonds6

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

propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (PubChem CID 173453363) has the molecular formula C18H26Cl2N4O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
PubChem CID173453363
Molecular FormulaC18H26Cl2N4O3S
Molecular Weight449.40 g/mol
Exact Mass448.11
IUPAC Namepropan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCCCN(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-6-7-8-24(18(27-12(2)3)21-16(25)23(4)5)17(26)22-28-15-10-13(19)9-14(20)11-15/h9-12H,6-8H2,1-5H3,(H,22,26)
InChIKeyFOSYWYITVAKXMA-UHFFFAOYSA-N
XLogP5.27
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.27
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 propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (CID 173453363) is propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is CCCCN(C(=O)NSc1cc(Cl)cc(Cl)c1)C(=NC(=O)N(C)C)OC(C)C.
What is the InChIKey of propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The InChIKey is FOSYWYITVAKXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3S/c1-6-7-8-24(18(27-12(2)3)21-16(25)23(4)5)17(26)22-28-15-10-13(19)9-14(20)11-15/h9-12H,6-8H2,1-5H3,(H,22,26).
What are the key properties of propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate has a molecular weight of 449.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).