N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate

C13H12N3O2S2- — CID 86647888

IUPACN-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)N(C(=O)[O-])c1nc2ccc(SC#N)cc2s1
InChIInChI=1S/C13H13N3O2S2/c1-13(2,3)16(12(17)18)11-15-9-5-4-8(19-7-14)6-10(9)20-11/h4-6H,1-3H3,(H,17,18)/p-1
InChIKeyLGDPDUJJHRJDCJ-UHFFFAOYSA-M
MW306.39 g/mol
LogP2.82
Rot. Bonds2

About N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate

N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate (PubChem CID 86647888) has the molecular formula C13H12N3O2S2- and a molecular weight of 306.39 g/mol. Its IUPAC name is N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
PubChem CID86647888
Molecular FormulaC13H12N3O2S2-
Molecular Weight306.39 g/mol
Exact Mass306.04
IUPAC NameN-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)N(C(=O)[O-])c1nc2ccc(SC#N)cc2s1
InChIInChI=1S/C13H13N3O2S2/c1-13(2,3)16(12(17)18)11-15-9-5-4-8(19-7-14)6-10(9)20-11/h4-6H,1-3H3,(H,17,18)/p-1
InChIKeyLGDPDUJJHRJDCJ-UHFFFAOYSA-M
XLogP2.82
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid
CID 87432094
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid
CID 67097473
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8703108
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
CID 45077325
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
2-[methyl-(6-methyl-1,3-benzothiazol-2-yl)amino]acetic acid
CID 56724774

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate (CID 86647888) is N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate is CC(C)(C)N(C(=O)[O-])c1nc2ccc(SC#N)cc2s1.
What is the InChIKey of N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is LGDPDUJJHRJDCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O2S2/c1-13(2,3)16(12(17)18)11-15-9-5-4-8(19-7-14)6-10(9)20-11/h4-6H,1-3H3,(H,17,18)/p-1.
What are the key properties of N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 306.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 86647888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).