N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C12H16N2S — CID 820129

IUPACN-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESc1ccc(CNC2=NCCCCS2)cc1
InChIInChI=1S/C12H16N2S/c1-2-6-11(7-3-1)10-14-12-13-8-4-5-9-15-12/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeySOXVAFPQBMEJOI-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.66
Rot. Bonds2

About N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 820129) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound NameN-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID820129
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESc1ccc(CNC2=NCCCCS2)cc1
InChIInChI=1S/C12H16N2S/c1-2-6-11(7-3-1)10-14-12-13-8-4-5-9-15-12/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeySOXVAFPQBMEJOI-UHFFFAOYSA-N
XLogP2.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dihydro-N-((4-methylphenyl)methyl)-2-thiazolamine
CID 2737945
5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine
CID 2404807
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
5-methyl-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2997387
N-benzyl-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 135439903
N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3856622
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
CID 5100562
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 820129) is N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is c1ccc(CNC2=NCCCCS2)cc1.
What is the InChIKey of N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is SOXVAFPQBMEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-6-11(7-3-1)10-14-12-13-8-4-5-9-15-12/h1-3,6-7H,4-5,8-10H2,(H,13,14).
What are the key properties of N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 220.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 820129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).