1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride

C13H21ClN2S — CID 119906325

IUPAC1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCSc1ccc(CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C13H20N2S.ClH/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15;/h3-6,14H,2,7-11H2,1H3;1H
InChIKeyZHFVXKMJVGOZSR-UHFFFAOYSA-N
MW272.85 g/mol
LogP2.63
Rot. Bonds3

About 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride

1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 119906325) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
PubChem CID119906325
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCSc1ccc(CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C13H20N2S.ClH/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15;/h3-6,14H,2,7-11H2,1H3;1H
InChIKeyZHFVXKMJVGOZSR-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride (CID 119906325) is 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride is CSc1ccc(CN2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is ZHFVXKMJVGOZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S.ClH/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15;/h3-6,14H,2,7-11H2,1H3;1H.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride?
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 272.85 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119906325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).