3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane

C16H24N2S — CID 64943759

IUPAC3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
SMILESCSc1cccc(N2CCCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C16H24N2S/c1-16(13-7-8-13)12-18(10-4-9-17-16)14-5-3-6-15(11-14)19-2/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3
InChIKeyZRDJDMDATDQIJQ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.38
Rot. Bonds3

About 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane

3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane (PubChem CID 64943759) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
PubChem CID64943759
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
SMILESCSc1cccc(N2CCCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C16H24N2S/c1-16(13-7-8-13)12-18(10-4-9-17-16)14-5-3-6-15(11-14)19-2/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3
InChIKeyZRDJDMDATDQIJQ-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943561
3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
CID 115379292
3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
CID 64945068
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
3-cyclopropyl-1-(3,5-dimethylphenyl)-3-methyl-1,4-diazepane
CID 64943908
3-cyclopropyl-1-(3,4-dimethylphenyl)-3-methylpiperazine
CID 64923831
4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
CID 64944731
3-cyclopropyl-3-methyl-1-pyridin-3-ylpiperazine
CID 64920015
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044
3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
CID 64943180
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
3-cyclopropyl-1-(4-methoxy-3-methylphenyl)-3-methylpiperazine
CID 64926348

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane (CID 64943759) is 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane is CSc1cccc(N2CCCNC(C)(C3CC3)C2)c1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The InChIKey is ZRDJDMDATDQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-16(13-7-8-13)12-18(10-4-9-17-16)14-5-3-6-15(11-14)19-2/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).