N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

C19H22N2OS3 — CID 88802401

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESOC12C=CC=CC1S2.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.C6H6OS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;7-6-4-2-1-3-5(6)8-6/h4-5,8-10,15H,1-3,6-7H2;1-5,7H
InChIKeyOLILWAAAKHELTE-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.14
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 88802401) has the molecular formula C19H22N2OS3 and a molecular weight of 390.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID88802401
Molecular FormulaC19H22N2OS3
Molecular Weight390.60 g/mol
Exact Mass390.09
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESOC12C=CC=CC1S2.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.C6H6OS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;7-6-4-2-1-3-5(6)8-6/h4-5,8-10,15H,1-3,6-7H2;1-5,7H
InChIKeyOLILWAAAKHELTE-UHFFFAOYSA-N
XLogP5.14
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
CID 159128768
2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
CID 175412087
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 88802401) is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is OC12C=CC=CC1S2.c1ccc2sc(SNC3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is OLILWAAAKHELTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2.C6H6OS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;7-6-4-2-1-3-5(6)8-6/h4-5,8-10,15H,1-3,6-7H2;1-5,7H.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 390.60 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 88802401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).