O-(4-tert-butylphenyl) benzotriazole-1-carbothioate

C17H17N3OS — CID 11659608

IUPACO-(4-tert-butylphenyl) benzotriazole-1-carbothioate
SMILESCC(C)(C)c1ccc(OC(=S)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)12-8-10-13(11-9-12)21-16(22)20-15-7-5-4-6-14(15)18-19-20/h4-11H,1-3H3
InChIKeyPDYZPZSMMNZIOR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.94
Rot. Bonds1

About O-(4-tert-butylphenyl) benzotriazole-1-carbothioate

O-(4-tert-butylphenyl) benzotriazole-1-carbothioate (PubChem CID 11659608) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is O-(4-tert-butylphenyl) benzotriazole-1-carbothioate.

Molecular Properties

Compound NameO-(4-tert-butylphenyl) benzotriazole-1-carbothioate
PubChem CID11659608
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameO-(4-tert-butylphenyl) benzotriazole-1-carbothioate
SMILESCC(C)(C)c1ccc(OC(=S)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)12-8-10-13(11-9-12)21-16(22)20-15-7-5-4-6-14(15)18-19-20/h4-11H,1-3H3
InChIKeyPDYZPZSMMNZIOR-UHFFFAOYSA-N
XLogP3.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-[(E)-2-ethoxy-1-phenoxy-2-phenylethenyl]benzotriazole
CID 6517471
N-butyl-N-methylbenzotriazole-1-carbothioamide
CID 11507058
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
benzotriazol-1-yl-(5-methylfuran-2-yl)methanone
CID 5166982
N-butylbenzotriazole-1-carbothioamide
CID 26793399
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
CID 15321653
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009

Frequently Asked Questions

What is the IUPAC name of O-(4-tert-butylphenyl) benzotriazole-1-carbothioate?
The IUPAC name of O-(4-tert-butylphenyl) benzotriazole-1-carbothioate (CID 11659608) is O-(4-tert-butylphenyl) benzotriazole-1-carbothioate.
What is the SMILES notation for O-(4-tert-butylphenyl) benzotriazole-1-carbothioate?
The canonical SMILES for O-(4-tert-butylphenyl) benzotriazole-1-carbothioate is CC(C)(C)c1ccc(OC(=S)n2nnc3ccccc32)cc1.
What is the InChIKey of O-(4-tert-butylphenyl) benzotriazole-1-carbothioate?
The InChIKey is PDYZPZSMMNZIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-17(2,3)12-8-10-13(11-9-12)21-16(22)20-15-7-5-4-6-14(15)18-19-20/h4-11H,1-3H3.
What are the key properties of O-(4-tert-butylphenyl) benzotriazole-1-carbothioate?
O-(4-tert-butylphenyl) benzotriazole-1-carbothioate has a molecular weight of 311.41 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-tert-butylphenyl) benzotriazole-1-carbothioate is sourced from PubChem (CID 11659608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).