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

C8H16N2S — CID 10198539

IUPAC(3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCC[C@H]1CSCCC(N)=N1
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10)/t7-/m0/s1
InChIKeySWOQAUBWIBZBLQ-ZETCQYMHSA-N
MW172.30 g/mol
LogP1.65
Rot. Bonds2

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

(3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 10198539) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name(3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID10198539
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name(3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCC[C@H]1CSCCC(N)=N1
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10)/t7-/m0/s1
InChIKeySWOQAUBWIBZBLQ-ZETCQYMHSA-N
XLogP1.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 10198539) is (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CCC[C@H]1CSCCC(N)=N1.
What is the InChIKey of (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is SWOQAUBWIBZBLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10)/t7-/m0/s1.
What are the key properties of (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
(3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 172.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 10198539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).