1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

C11H18N2S — CID 764063

IUPAC1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C11H18N2S/c1-12-5-3-6-13(8-7-12)10-11-4-2-9-14-11/h2,4,9H,3,5-8,10H2,1H3
InChIKeyVWJCUCPKYJVDPR-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.89
Rot. Bonds2

About 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 764063) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID764063
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C11H18N2S/c1-12-5-3-6-13(8-7-12)10-11-4-2-9-14-11/h2,4,9H,3,5-8,10H2,1H3
InChIKeyVWJCUCPKYJVDPR-UHFFFAOYSA-N
XLogP1.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 764063) is 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is CN1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is VWJCUCPKYJVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-12-5-3-6-13(8-7-12)10-11-4-2-9-14-11/h2,4,9H,3,5-8,10H2,1H3.
What are the key properties of 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 210.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 764063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).