(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium

C20H32ClN4O3S+ — CID 21441958

IUPAC(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OC)[N+](CC)(C(=O)NSc1cccc(Cl)c1)C(=O)N(CCCC)CCCC
InChIInChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)20(27)25(7-3,18(22)28-4)19(26)23-29-17-12-10-11-16(21)15-17/h10-12,15,22H,5-9,13-14H2,1-4H3/p+1/b22-18-
InChIKeyXUOXPHARABPJEG-PYCFMQQDSA-O
MW444.02 g/mol
LogP5.50
Rot. Bonds9

About (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium

(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium (PubChem CID 21441958) has the molecular formula C20H32ClN4O3S+ and a molecular weight of 444.02 g/mol. Its IUPAC name is (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium.

Molecular Properties

Compound Name(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium
PubChem CID21441958
Molecular FormulaC20H32ClN4O3S+
Molecular Weight444.02 g/mol
Exact Mass443.19
IUPAC Name(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OC)[N+](CC)(C(=O)NSc1cccc(Cl)c1)C(=O)N(CCCC)CCCC
InChIInChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)20(27)25(7-3,18(22)28-4)19(26)23-29-17-12-10-11-16(21)15-17/h10-12,15,22H,5-9,13-14H2,1-4H3/p+1/b22-18-
InChIKeyXUOXPHARABPJEG-PYCFMQQDSA-O
XLogP5.50
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium?
The IUPAC name of (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium (CID 21441958) is (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium.
What is the SMILES notation for (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium?
The canonical SMILES for (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium is [H]/N=C(\OC)[N+](CC)(C(=O)NSc1cccc(Cl)c1)C(=O)N(CCCC)CCCC.
What is the InChIKey of (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium?
The InChIKey is XUOXPHARABPJEG-PYCFMQQDSA-O. The full InChI is InChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)20(27)25(7-3,18(22)28-4)19(26)23-29-17-12-10-11-16(21)15-17/h10-12,15,22H,5-9,13-14H2,1-4H3/p+1/b22-18-.
What are the key properties of (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium?
(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium has a molecular weight of 444.02 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium is sourced from PubChem (CID 21441958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).