S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate

C16H12ClN5O3S — CID 102479730

IUPACS-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate
SMILESCc1nc(SC(=O)CCl)c(C#N)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3S/c1-9-13(8-18)16(26-14(23)7-17)19-10(2)15(9)21-20-11-3-5-12(6-4-11)22(24)25/h3-6H,7H2,1-2H3/b21-20+
InChIKeyXDKPVDUPLOHIRH-QZQOTICOSA-N
MW389.82 g/mol
LogP4.75
Rot. Bonds5

About S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate

S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate (PubChem CID 102479730) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate.

Molecular Properties

Compound NameS-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate
PubChem CID102479730
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC NameS-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate
SMILESCc1nc(SC(=O)CCl)c(C#N)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3S/c1-9-13(8-18)16(26-14(23)7-17)19-10(2)15(9)21-20-11-3-5-12(6-4-11)22(24)25/h3-6H,7H2,1-2H3/b21-20+
InChIKeyXDKPVDUPLOHIRH-QZQOTICOSA-N
XLogP4.75
TPSA121.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate?
The IUPAC name of S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate (CID 102479730) is S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate.
What is the SMILES notation for S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate?
The canonical SMILES for S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate is Cc1nc(SC(=O)CCl)c(C#N)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate?
The InChIKey is XDKPVDUPLOHIRH-QZQOTICOSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c1-9-13(8-18)16(26-14(23)7-17)19-10(2)15(9)21-20-11-3-5-12(6-4-11)22(24)25/h3-6H,7H2,1-2H3/b21-20+.
What are the key properties of S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate?
S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate has a molecular weight of 389.82 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate is sourced from PubChem (CID 102479730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).