3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline

C14H22N2S — CID 107453067

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
SMILESCc1cc(N)cc(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C14H22N2S/c1-11-8-12(15)10-13(9-11)16-5-4-14(2,3)17-7-6-16/h8-10H,4-7,15H2,1-3H3
InChIKeyXGAXTVVYZVOTLY-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.30
Rot. Bonds1

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline (PubChem CID 107453067) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
PubChem CID107453067
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
SMILESCc1cc(N)cc(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C14H22N2S/c1-11-8-12(15)10-13(9-11)16-5-4-14(2,3)17-7-6-16/h8-10H,4-7,15H2,1-3H3
InChIKeyXGAXTVVYZVOTLY-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline (CID 107453067) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline is Cc1cc(N)cc(N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline?
The InChIKey is XGAXTVVYZVOTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11-8-12(15)10-13(9-11)16-5-4-14(2,3)17-7-6-16/h8-10H,4-7,15H2,1-3H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline has a molecular weight of 250.41 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline is sourced from PubChem (CID 107453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).