azepane;3H-1,3-benzothiazole-2-thione

C13H18N2S2 — CID 6453721

IUPACazepane;3H-1,3-benzothiazole-2-thione
SMILESC1CCCNCC1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-6-7-5-3-1/h1-4H,(H,8,9);7H,1-6H2
InChIKeyAWFKSASGNNQALM-UHFFFAOYSA-N
MW266.44 g/mol
LogP4.11
Rot. Bonds

About azepane;3H-1,3-benzothiazole-2-thione

azepane;3H-1,3-benzothiazole-2-thione (PubChem CID 6453721) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is azepane;3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Nameazepane;3H-1,3-benzothiazole-2-thione
PubChem CID6453721
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Nameazepane;3H-1,3-benzothiazole-2-thione
SMILESC1CCCNCC1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-6-7-5-3-1/h1-4H,(H,8,9);7H,1-6H2
InChIKeyAWFKSASGNNQALM-UHFFFAOYSA-N
XLogP4.11
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
3-Methylbenzothiazole-2(3H)-thione
CID 75264
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
2(3H)-Benzothiazolethione, compd. with 2-aminoethanol (1:1)
CID 3037135
2,3,4,5-Tetrahydro-1,5-benzothiazepine
CID 93963
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007

Frequently Asked Questions

What is the IUPAC name of azepane;3H-1,3-benzothiazole-2-thione?
The IUPAC name of azepane;3H-1,3-benzothiazole-2-thione (CID 6453721) is azepane;3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for azepane;3H-1,3-benzothiazole-2-thione?
The canonical SMILES for azepane;3H-1,3-benzothiazole-2-thione is C1CCCNCC1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of azepane;3H-1,3-benzothiazole-2-thione?
The InChIKey is AWFKSASGNNQALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-6-7-5-3-1/h1-4H,(H,8,9);7H,1-6H2.
What are the key properties of azepane;3H-1,3-benzothiazole-2-thione?
azepane;3H-1,3-benzothiazole-2-thione has a molecular weight of 266.44 g/mol, XLogP of 4.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 6453721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).