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

C15H22ClN4O3S+ — CID 21441969

IUPAC(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C15H21ClN4O3S/c1-10(2)20(13(17)23-5,15(22)19(3)4)14(21)18-24-12-8-6-7-11(16)9-12/h6-10,17H,1-5H3/p+1/b17-13-
InChIKeyTYBVDEUNKBRSFW-LGMDPLHJSA-O
MW373.89 g/mol
LogP3.54
Rot. Bonds3

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

(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium (PubChem CID 21441969) has the molecular formula C15H22ClN4O3S+ and a molecular weight of 373.89 g/mol. Its IUPAC name is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium.

Molecular Properties

Compound Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium
PubChem CID21441969
Molecular FormulaC15H22ClN4O3S+
Molecular Weight373.89 g/mol
Exact Mass373.11
IUPAC Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C15H21ClN4O3S/c1-10(2)20(13(17)23-5,15(22)19(3)4)14(21)18-24-12-8-6-7-11(16)9-12/h6-10,17H,1-5H3/p+1/b17-13-
InChIKeyTYBVDEUNKBRSFW-LGMDPLHJSA-O
XLogP3.54
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.54
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-methoxycarbonimidoyl)-propan-2-ylazanium?
The IUPAC name of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium (CID 21441969) is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium.
What is the SMILES notation for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium?
The canonical SMILES for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium is [H]/N=C(\OC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C.
What is the InChIKey of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium?
The InChIKey is TYBVDEUNKBRSFW-LGMDPLHJSA-O. The full InChI is InChI=1S/C15H21ClN4O3S/c1-10(2)20(13(17)23-5,15(22)19(3)4)14(21)18-24-12-8-6-7-11(16)9-12/h6-10,17H,1-5H3/p+1/b17-13-.
What are the key properties of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium?
(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium has a molecular weight of 373.89 g/mol, XLogP of 3.54, 3 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-methoxycarbonimidoyl)-propan-2-ylazanium is sourced from PubChem (CID 21441969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).