(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium

C17H20Cl2N3OS+ — CID 9170683

IUPAC(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium
SMILESCc1cc(C)n(C[NH+](C)Cc2ccc(Cl)c(Cl)c2)c(=S)c1C(N)=O
InChIInChI=1S/C17H19Cl2N3OS/c1-10-6-11(2)22(17(24)15(10)16(20)23)9-21(3)8-12-4-5-13(18)14(19)7-12/h4-7H,8-9H2,1-3H3,(H2,20,23)/p+1
InChIKeyOVXABZKAOPJQMJ-UHFFFAOYSA-O
MW385.34 g/mol
LogP2.91
Rot. Bonds5

About (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium

(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium (PubChem CID 9170683) has the molecular formula C17H20Cl2N3OS+ and a molecular weight of 385.34 g/mol. Its IUPAC name is (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium
PubChem CID9170683
Molecular FormulaC17H20Cl2N3OS+
Molecular Weight385.34 g/mol
Exact Mass384.07
IUPAC Name(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium
SMILESCc1cc(C)n(C[NH+](C)Cc2ccc(Cl)c(Cl)c2)c(=S)c1C(N)=O
InChIInChI=1S/C17H19Cl2N3OS/c1-10-6-11(2)22(17(24)15(10)16(20)23)9-21(3)8-12-4-5-13(18)14(19)7-12/h4-7H,8-9H2,1-3H3,(H2,20,23)/p+1
InChIKeyOVXABZKAOPJQMJ-UHFFFAOYSA-O
XLogP2.91
TPSA52.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium?
The IUPAC name of (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium (CID 9170683) is (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium.
What is the SMILES notation for (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium?
The canonical SMILES for (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium is Cc1cc(C)n(C[NH+](C)Cc2ccc(Cl)c(Cl)c2)c(=S)c1C(N)=O.
What is the InChIKey of (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium?
The InChIKey is OVXABZKAOPJQMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19Cl2N3OS/c1-10-6-11(2)22(17(24)15(10)16(20)23)9-21(3)8-12-4-5-13(18)14(19)7-12/h4-7H,8-9H2,1-3H3,(H2,20,23)/p+1.
What are the key properties of (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium?
(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium has a molecular weight of 385.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9170683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).