N-tert-butyl-1,3-benzothiazole-2-carbothioamide

C12H14N2S2 — CID 141332558

IUPACN-tert-butyl-1,3-benzothiazole-2-carbothioamide
SMILESCC(C)(C)NC(=S)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2S2/c1-12(2,3)14-10(15)11-13-8-6-4-5-7-9(8)16-11/h4-7H,1-3H3,(H,14,15)
InChIKeyWAPWNFONUYEIPL-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.36
Rot. Bonds1

About N-tert-butyl-1,3-benzothiazole-2-carbothioamide

N-tert-butyl-1,3-benzothiazole-2-carbothioamide (PubChem CID 141332558) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is N-tert-butyl-1,3-benzothiazole-2-carbothioamide.

Molecular Properties

Compound NameN-tert-butyl-1,3-benzothiazole-2-carbothioamide
PubChem CID141332558
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC NameN-tert-butyl-1,3-benzothiazole-2-carbothioamide
SMILESCC(C)(C)NC(=S)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2S2/c1-12(2,3)14-10(15)11-13-8-6-4-5-7-9(8)16-11/h4-7H,1-3H3,(H,14,15)
InChIKeyWAPWNFONUYEIPL-UHFFFAOYSA-N
XLogP3.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886218
N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 797577
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide
CID 67214100
N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide
CID 122223575

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,3-benzothiazole-2-carbothioamide?
The IUPAC name of N-tert-butyl-1,3-benzothiazole-2-carbothioamide (CID 141332558) is N-tert-butyl-1,3-benzothiazole-2-carbothioamide.
What is the SMILES notation for N-tert-butyl-1,3-benzothiazole-2-carbothioamide?
The canonical SMILES for N-tert-butyl-1,3-benzothiazole-2-carbothioamide is CC(C)(C)NC(=S)c1nc2ccccc2s1.
What is the InChIKey of N-tert-butyl-1,3-benzothiazole-2-carbothioamide?
The InChIKey is WAPWNFONUYEIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-12(2,3)14-10(15)11-13-8-6-4-5-7-9(8)16-11/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-1,3-benzothiazole-2-carbothioamide?
N-tert-butyl-1,3-benzothiazole-2-carbothioamide has a molecular weight of 250.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,3-benzothiazole-2-carbothioamide is sourced from PubChem (CID 141332558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).