butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

C18H26Cl2N4O3S — CID 173453217

IUPACbutan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCC(C)OC(=NC(=O)N(C)C)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-18(21-16(25)23(5)6)24(11(2)3)17(26)22-28-13-8-9-14(19)15(20)10-13/h8-12H,7H2,1-6H3,(H,22,26)
InChIKeyFSFDYEOMHVLXGZ-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.27
Rot. Bonds5

About butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (PubChem CID 173453217) has the molecular formula C18H26Cl2N4O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.

Molecular Properties

Compound Namebutan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
PubChem CID173453217
Molecular FormulaC18H26Cl2N4O3S
Molecular Weight449.40 g/mol
Exact Mass448.11
IUPAC Namebutan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCC(C)OC(=NC(=O)N(C)C)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-18(21-16(25)23(5)6)24(11(2)3)17(26)22-28-13-8-9-14(19)15(20)10-13/h8-12H,7H2,1-6H3,(H,22,26)
InChIKeyFSFDYEOMHVLXGZ-UHFFFAOYSA-N
XLogP5.27
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The IUPAC name of butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (CID 173453217) is butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.
What is the SMILES notation for butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The canonical SMILES for butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is CCC(C)OC(=NC(=O)N(C)C)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The InChIKey is FSFDYEOMHVLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-18(21-16(25)23(5)6)24(11(2)3)17(26)22-28-13-8-9-14(19)15(20)10-13/h8-12H,7H2,1-6H3,(H,22,26).
What are the key properties of butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate has a molecular weight of 449.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is sourced from PubChem (CID 173453217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).