(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium

C18H27Cl2N4O3S+ — CID 21441943

IUPAC(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-16(21)24(11(2)3,18(26)23(5)6)17(25)22-28-13-8-9-14(19)15(20)10-13/h8-12,21H,7H2,1-6H3/p+1/b21-16-
InChIKeyQZOLXFPJQOEFGE-PGMHBOJBSA-O
MW450.41 g/mol
LogP5.37
Rot. Bonds5

About (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium

(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium (PubChem CID 21441943) has the molecular formula C18H27Cl2N4O3S+ and a molecular weight of 450.41 g/mol. Its IUPAC name is (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium.

Molecular Properties

Compound Name(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium
PubChem CID21441943
Molecular FormulaC18H27Cl2N4O3S+
Molecular Weight450.41 g/mol
Exact Mass449.12
IUPAC Name(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-16(21)24(11(2)3,18(26)23(5)6)17(25)22-28-13-8-9-14(19)15(20)10-13/h8-12,21H,7H2,1-6H3/p+1/b21-16-
InChIKeyQZOLXFPJQOEFGE-PGMHBOJBSA-O
XLogP5.37
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 21442023
CID 21442023
CID 21442054
CID 21442054
CID 21442377
CID 21442377
CID 173453217
CID 173453217
CID 173453242
CID 173453242
CID 173453440
CID 173453440
CID 173453527
CID 173453527
CID 21441969
CID 21441969
CID 21442000
CID 21442000
CID 21442089
CID 21442089
CID 21442111
CID 21442111
CID 21442151
CID 21442151

Frequently Asked Questions

What is the IUPAC name of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium?
The IUPAC name of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium (CID 21441943) is (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium.
What is the SMILES notation for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium?
The canonical SMILES for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium is [H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(C)C)C(C)C.
What is the InChIKey of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium?
The InChIKey is QZOLXFPJQOEFGE-PGMHBOJBSA-O. The full InChI is InChI=1S/C18H26Cl2N4O3S/c1-7-12(4)27-16(21)24(11(2)3,18(26)23(5)6)17(25)22-28-13-8-9-14(19)15(20)10-13/h8-12,21H,7H2,1-6H3/p+1/b21-16-.
What are the key properties of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium?
(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium has a molecular weight of 450.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium is sourced from PubChem (CID 21441943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).