3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

C9H19ClN2S — CID 22617743

IUPAC3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)CC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h7-8H,3-6H2,1-2H3,(H2,10,11);1H
InChIKeyPYFOZUIFNKOVFY-UHFFFAOYSA-N
MW222.78 g/mol
LogP2.32
Rot. Bonds2

About 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 22617743) has the molecular formula C9H19ClN2S and a molecular weight of 222.78 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID22617743
Molecular FormulaC9H19ClN2S
Molecular Weight222.78 g/mol
Exact Mass222.10
IUPAC Name3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)CC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h7-8H,3-6H2,1-2H3,(H2,10,11);1H
InChIKeyPYFOZUIFNKOVFY-UHFFFAOYSA-N
XLogP2.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-Propyl-[1,4]thiazepan-(5E)-ylideneamine
CID 10198539
3-Propyl-[1,4]thiazepan-(5E)-ylideneamine
CID 15463449
3-Isobutyl-[1,4]thiazepan-(5E)-ylideneamine
CID 18721725
3-Butyl-[1,4]thiazepan-(5E)-ylideneamine
CID 22617750
(R)-3-Propyl-[1,4]thiazepan-(5E)-ylideneamine
CID 15463450
6-Propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
CID 15552205
6-(2-Methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
CID 18721728
Hexahydro-5-imino-3-propyl-1,4-thiazepine, hydrochloride
CID 22617739
3-Butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
CID 22617749
6-Propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
CID 22617751
6-(2-Methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
CID 22617766
(3R)-3-(2-methylpropyl)-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 54392418

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 22617743) is 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is CC(C)CC1CSCCC(N)=N1.Cl.
What is the InChIKey of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is PYFOZUIFNKOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h7-8H,3-6H2,1-2H3,(H2,10,11);1H.
What are the key properties of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 222.78 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is sourced from PubChem (CID 22617743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).