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

C9H18N2S — CID 18721728

IUPAC6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)CC1CSCCN=C1N
InChIInChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-11-9(8)10/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyPEGJNUQSIUBXEL-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.75
Rot. Bonds2

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

6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721728) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721728
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)CC1CSCCN=C1N
InChIInChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-11-9(8)10/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyPEGJNUQSIUBXEL-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721728) is 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CC(C)CC1CSCCN=C1N.
What is the InChIKey of 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is PEGJNUQSIUBXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-7(2)5-8-6-12-4-3-11-9(8)10/h7-8H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 186.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 18721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).