(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium

C17H26ClN4O3S+ — CID 21442000

IUPAC(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OCCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C17H25ClN4O3S/c1-6-10-25-15(19)22(12(2)3,17(24)21(4)5)16(23)20-26-14-9-7-8-13(18)11-14/h7-9,11-12,19H,6,10H2,1-5H3/p+1/b19-15-
InChIKeySQLJCPHFULTOCR-CYVLTUHYSA-O
MW401.94 g/mol
LogP4.32
Rot. Bonds5

About (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium

(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium (PubChem CID 21442000) has the molecular formula C17H26ClN4O3S+ and a molecular weight of 401.94 g/mol. Its IUPAC name is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium.

Molecular Properties

Compound Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium
PubChem CID21442000
Molecular FormulaC17H26ClN4O3S+
Molecular Weight401.94 g/mol
Exact Mass401.14
IUPAC Name(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OCCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C
InChIInChI=1S/C17H25ClN4O3S/c1-6-10-25-15(19)22(12(2)3,17(24)21(4)5)16(23)20-26-14-9-7-8-13(18)11-14/h7-9,11-12,19H,6,10H2,1-5H3/p+1/b19-15-
InChIKeySQLJCPHFULTOCR-CYVLTUHYSA-O
XLogP4.32
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.32
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)-propan-2-yl-(C-propoxycarbonimidoyl)azanium?
The IUPAC name of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium (CID 21442000) is (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium.
What is the SMILES notation for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium?
The canonical SMILES for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium is [H]/N=C(\OCCC)[N+](C(=O)NSc1cccc(Cl)c1)(C(=O)N(C)C)C(C)C.
What is the InChIKey of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium?
The InChIKey is SQLJCPHFULTOCR-CYVLTUHYSA-O. The full InChI is InChI=1S/C17H25ClN4O3S/c1-6-10-25-15(19)22(12(2)3,17(24)21(4)5)16(23)20-26-14-9-7-8-13(18)11-14/h7-9,11-12,19H,6,10H2,1-5H3/p+1/b19-15-.
What are the key properties of (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium?
(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium has a molecular weight of 401.94 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium is sourced from PubChem (CID 21442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).