(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate

C8H6N2O2S2 — CID 90695465

IUPAC(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate
SMILESNC(=O)Oc1nc2ccc(S)cc2s1
InChIInChI=1S/C8H6N2O2S2/c9-7(11)12-8-10-5-2-1-4(13)3-6(5)14-8/h1-3,13H,(H2,9,11)
InChIKeyKZCIXUDYGTZCGV-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.04
Rot. Bonds1

About (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate

(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate (PubChem CID 90695465) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate.

Molecular Properties

Compound Name(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate
PubChem CID90695465
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate
SMILESNC(=O)Oc1nc2ccc(S)cc2s1
InChIInChI=1S/C8H6N2O2S2/c9-7(11)12-8-10-5-2-1-4(13)3-6(5)14-8/h1-3,13H,(H2,9,11)
InChIKeyKZCIXUDYGTZCGV-UHFFFAOYSA-N
XLogP2.04
TPSA65.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-benzothiazole-6-thiol
CID 70528967
[6-[(6-methylquinolin-5-yl)carbamoyl]-1,3-benzothiazol-2-yl] carbamate
CID 70148592
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
CID 68663859
[6-[[2-(4-chlorophenyl)acetyl]-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl] carbamate
CID 175192020
(6-hydroxy-1,3-benzothiazol-2-yl)methyl carbamate
CID 135336697
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
CID 57027275
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] N-phenylcarbamate
CID 57469780
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-sulfanylbenzamide
CID 107020050
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107

Frequently Asked Questions

What is the IUPAC name of (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate?
The IUPAC name of (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate (CID 90695465) is (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate.
What is the SMILES notation for (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate?
The canonical SMILES for (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate is NC(=O)Oc1nc2ccc(S)cc2s1.
What is the InChIKey of (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate?
The InChIKey is KZCIXUDYGTZCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c9-7(11)12-8-10-5-2-1-4(13)3-6(5)14-8/h1-3,13H,(H2,9,11).
What are the key properties of (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate?
(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate has a molecular weight of 226.28 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-sulfanyl-1,3-benzothiazol-2-yl) carbamate is sourced from PubChem (CID 90695465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).