methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate

C9H12N2S2 — CID 6370361

IUPACmethyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate
SMILESCSC(=S)/N=c1\ccc(C)cn1C
InChIInChI=1S/C9H12N2S2/c1-7-4-5-8(11(2)6-7)10-9(12)13-3/h4-6H,1-3H3/b10-8+
InChIKeySZHWAZAGTFHRLB-CSKARUKUSA-N
MW212.34 g/mol
LogP1.88
Rot. Bonds

About methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate

methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate (PubChem CID 6370361) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate.

Molecular Properties

Compound Namemethyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate
PubChem CID6370361
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Namemethyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate
SMILESCSC(=S)/N=c1\ccc(C)cn1C
InChIInChI=1S/C9H12N2S2/c1-7-4-5-8(11(2)6-7)10-9(12)13-3/h4-6H,1-3H3/b10-8+
InChIKeySZHWAZAGTFHRLB-CSKARUKUSA-N
XLogP1.88
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate?
The IUPAC name of methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate (CID 6370361) is methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate.
What is the SMILES notation for methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate?
The canonical SMILES for methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate is CSC(=S)/N=c1\ccc(C)cn1C.
What is the InChIKey of methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate?
The InChIKey is SZHWAZAGTFHRLB-CSKARUKUSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-7-4-5-8(11(2)6-7)10-9(12)13-3/h4-6H,1-3H3/b10-8+.
What are the key properties of methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate?
methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate has a molecular weight of 212.34 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-(1,5-dimethyl-2-pyridinylidene)carbamodithioate is sourced from PubChem (CID 6370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).