2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

C9H16N4S — CID 130008608

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCC2=NCCN2)=NC1
InChIInChI=1S/C9H16N4S/c1-2-4-13-9(12-3-1)14-7-8-10-5-6-11-8/h1-7H2,(H,10,11)(H,12,13)
InChIKeyFELJHLMFCKRBFJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.46
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 130008608) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID130008608
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCC2=NCCN2)=NC1
InChIInChI=1S/C9H16N4S/c1-2-4-13-9(12-3-1)14-7-8-10-5-6-11-8/h1-7H2,(H,10,11)(H,12,13)
InChIKeyFELJHLMFCKRBFJ-UHFFFAOYSA-N
XLogP0.46
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 130008608) is 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCNC(SCC2=NCCN2)=NC1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is FELJHLMFCKRBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-2-4-13-9(12-3-1)14-7-8-10-5-6-11-8/h1-7H2,(H,10,11)(H,12,13).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 212.32 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 130008608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).