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

C9H18N2S — CID 18721725

IUPAC3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)CC1CSCCC(N)=N1
InChIInChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyKMFANDQFKVBAJW-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.90
Rot. Bonds2

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

3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721725) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721725
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)CC1CSCCC(N)=N1
InChIInChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyKMFANDQFKVBAJW-UHFFFAOYSA-N
XLogP1.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.90
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-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-(2-Methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
CID 22617743
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?
The IUPAC name of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721725) is 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CC(C)CC1CSCCC(N)=N1.
What is the InChIKey of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is KMFANDQFKVBAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of 3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 186.32 g/mol, XLogP of 1.90, 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 is sourced from PubChem (CID 18721725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).