(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium

C16H24ClN4O3S+ — CID 21442151

IUPAC(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-6-24-14(18)21(11(2)3,16(23)20(4)5)15(22)19-25-13-9-7-8-12(17)10-13/h7-11,18H,6H2,1-5H3/p+1/b18-14-
InChIKeyLLXZHIMOLBLQGO-JXAWBTAJSA-O
MW387.91 g/mol
LogP3.93
Rot. Bonds4

About (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium

(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium (PubChem CID 21442151) has the molecular formula C16H24ClN4O3S+ and a molecular weight of 387.91 g/mol. Its IUPAC name is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium.

Molecular Properties

Compound Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium
PubChem CID21442151
Molecular FormulaC16H24ClN4O3S+
Molecular Weight387.91 g/mol
Exact Mass387.13
IUPAC Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-6-24-14(18)21(11(2)3,16(23)20(4)5)15(22)19-25-13-9-7-8-12(17)10-13/h7-11,18H,6H2,1-5H3/p+1/b18-14-
InChIKeyLLXZHIMOLBLQGO-JXAWBTAJSA-O
XLogP3.93
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.93
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-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium?
The IUPAC name of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium (CID 21442151) is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium.
What is the SMILES notation for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium?
The canonical SMILES for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium is [H]/N=C(\OCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C.
What is the InChIKey of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium?
The InChIKey is LLXZHIMOLBLQGO-JXAWBTAJSA-O. The full InChI is InChI=1S/C16H23ClN4O3S/c1-6-24-14(18)21(11(2)3,16(23)20(4)5)15(22)19-25-13-9-7-8-12(17)10-13/h7-11,18H,6H2,1-5H3/p+1/b18-14-.
What are the key properties of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium?
(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium has a molecular weight of 387.91 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-ethoxycarbonimidoyl)-propan-2-ylazanium is sourced from PubChem (CID 21442151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).