(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium

C17H25Cl2N4O3S+ — CID 21442089

IUPAC(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium
SMILES[H]/N=C(\OCCCC)[N+](CC)(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-15(20)23(6-2,17(25)22(3)4)16(24)21-27-12-8-9-13(18)14(19)11-12/h8-9,11,20H,5-7,10H2,1-4H3/p+1/b20-15-
InChIKeyCOAMIZPLNSZKAB-HKWRFOASSA-O
MW436.39 g/mol
LogP4.98
Rot. Bonds6

About (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium

(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium (PubChem CID 21442089) has the molecular formula C17H25Cl2N4O3S+ and a molecular weight of 436.39 g/mol. Its IUPAC name is (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium.

Molecular Properties

Compound Name(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium
PubChem CID21442089
Molecular FormulaC17H25Cl2N4O3S+
Molecular Weight436.39 g/mol
Exact Mass435.10
IUPAC Name(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium
SMILES[H]/N=C(\OCCCC)[N+](CC)(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-15(20)23(6-2,17(25)22(3)4)16(24)21-27-12-8-9-13(18)14(19)11-12/h8-9,11,20H,5-7,10H2,1-4H3/p+1/b20-15-
InChIKeyCOAMIZPLNSZKAB-HKWRFOASSA-O
XLogP4.98
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 21441930
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate
CID 21442023
methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 21442054
butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate
CID 21442284
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
CID 21442377
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 173453202
butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453217
butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate
CID 173453242
propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453440
ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453527
(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium
CID 21441943
(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium
CID 21441958

Frequently Asked Questions

What is the IUPAC name of (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium?
The IUPAC name of (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium (CID 21442089) is (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium.
What is the SMILES notation for (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium?
The canonical SMILES for (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium is [H]/N=C(\OCCCC)[N+](CC)(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C.
What is the InChIKey of (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium?
The InChIKey is COAMIZPLNSZKAB-HKWRFOASSA-O. The full InChI is InChI=1S/C17H24Cl2N4O3S/c1-5-7-10-26-15(20)23(6-2,17(25)22(3)4)16(24)21-27-12-8-9-13(18)14(19)11-12/h8-9,11,20H,5-7,10H2,1-4H3/p+1/b20-15-.
What are the key properties of (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium?
(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium has a molecular weight of 436.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium is sourced from PubChem (CID 21442089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).