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

C13H18Cl2N2S — CID 107453113

IUPAC3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
SMILESCC1(C)CCN(c2c(Cl)cc(N)cc2Cl)CCS1
InChIInChI=1S/C13H18Cl2N2S/c1-13(2)3-4-17(5-6-18-13)12-10(14)7-9(16)8-11(12)15/h7-8H,3-6,16H2,1-2H3
InChIKeyFOGUBPFUBDSNNR-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.30
Rot. Bonds1

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

3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline (PubChem CID 107453113) has the molecular formula C13H18Cl2N2S and a molecular weight of 305.27 g/mol. Its IUPAC name is 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
PubChem CID107453113
Molecular FormulaC13H18Cl2N2S
Molecular Weight305.27 g/mol
Exact Mass304.06
IUPAC Name3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
SMILESCC1(C)CCN(c2c(Cl)cc(N)cc2Cl)CCS1
InChIInChI=1S/C13H18Cl2N2S/c1-13(2)3-4-17(5-6-18-13)12-10(14)7-9(16)8-11(12)15/h7-8H,3-6,16H2,1-2H3
InChIKeyFOGUBPFUBDSNNR-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3,5-dichloro-4-(2,2,6,6-tetramethylmorpholin-4-yl)aniline
CID 106890868
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline (CID 107453113) is 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline is CC1(C)CCN(c2c(Cl)cc(N)cc2Cl)CCS1.
What is the InChIKey of 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline?
The InChIKey is FOGUBPFUBDSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S/c1-13(2)3-4-17(5-6-18-13)12-10(14)7-9(16)8-11(12)15/h7-8H,3-6,16H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline?
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline has a molecular weight of 305.27 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline is sourced from PubChem (CID 107453113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).