3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine

C12H26N2S — CID 107456007

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
SMILESCC(CN)C(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H26N2S/c1-10(9-13)11(2)14-6-5-12(3,4)15-8-7-14/h10-11H,5-9,13H2,1-4H3
InChIKeyUPTWFIYUNMACIQ-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.19
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine (PubChem CID 107456007) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
PubChem CID107456007
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
SMILESCC(CN)C(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H26N2S/c1-10(9-13)11(2)14-6-5-12(3,4)15-8-7-14/h10-11H,5-9,13H2,1-4H3
InChIKeyUPTWFIYUNMACIQ-UHFFFAOYSA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-thiomorpholin-4-ylbutan-1-amine
CID 79414847
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 107454254
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine
CID 107454162
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
CID 107454308
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 107456328
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
CID 107454311

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine (CID 107456007) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine is CC(CN)C(C)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine?
The InChIKey is UPTWFIYUNMACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-10(9-13)11(2)14-6-5-12(3,4)15-8-7-14/h10-11H,5-9,13H2,1-4H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine has a molecular weight of 230.42 g/mol, XLogP of 2.19, 3 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)-2-methylbutan-1-amine is sourced from PubChem (CID 107456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).