2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine

C6H9ClN2S — CID 123641180

IUPAC2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine
SMILESCSC1=NC(Cl)=NCCC1
InChIInChI=1S/C6H9ClN2S/c1-10-5-3-2-4-8-6(7)9-5/h2-4H2,1H3
InChIKeyLCTXNLMPTNNWJW-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.14
Rot. Bonds

About 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine

2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine (PubChem CID 123641180) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine.

Molecular Properties

Compound Name2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine
PubChem CID123641180
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine
SMILESCSC1=NC(Cl)=NCCC1
InChIInChI=1S/C6H9ClN2S/c1-10-5-3-2-4-8-6(7)9-5/h2-4H2,1H3
InChIKeyLCTXNLMPTNNWJW-UHFFFAOYSA-N
XLogP2.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 14062634
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine?
The IUPAC name of 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine (CID 123641180) is 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine.
What is the SMILES notation for 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine?
The canonical SMILES for 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine is CSC1=NC(Cl)=NCCC1.
What is the InChIKey of 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine?
The InChIKey is LCTXNLMPTNNWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-10-5-3-2-4-8-6(7)9-5/h2-4H2,1H3.
What are the key properties of 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine?
2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine has a molecular weight of 176.67 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methylsulfanyl-5,6-dihydro-4H-1,3-diazepine is sourced from PubChem (CID 123641180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).