N-butylbenzotriazole-1-carbothioamide

C11H14N4S — CID 26793399

IUPACN-butylbenzotriazole-1-carbothioamide
SMILESCCCCNC(=S)n1nnc2ccccc21
InChIInChI=1S/C11H14N4S/c1-2-3-8-12-11(16)15-10-7-5-4-6-9(10)13-14-15/h4-7H,2-3,8H2,1H3,(H,12,16)
InChIKeyFDABVOIBQGABKA-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.95
Rot. Bonds3

About N-butylbenzotriazole-1-carbothioamide

N-butylbenzotriazole-1-carbothioamide (PubChem CID 26793399) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is N-butylbenzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-butylbenzotriazole-1-carbothioamide
PubChem CID26793399
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC NameN-butylbenzotriazole-1-carbothioamide
SMILESCCCCNC(=S)n1nnc2ccccc21
InChIInChI=1S/C11H14N4S/c1-2-3-8-12-11(16)15-10-7-5-4-6-9(10)13-14-15/h4-7H,2-3,8H2,1H3,(H,12,16)
InChIKeyFDABVOIBQGABKA-UHFFFAOYSA-N
XLogP1.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)benzotriazole-1-carbothioamide
CID 23624596
N-butyl-N-methylbenzotriazole-1-carbothioamide
CID 11507058
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
N-(benzotriazole-1-carbothioyl)-4,8-dimethylnonanamide
CID 3800581
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
N-[(Z)-1-(benzotriazol-1-yl)hex-1-enyl]-N-phenylaniline
CID 6518439
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
benzotriazol-1-yl-butyl-dimethylsilane
CID 69051980
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587

Frequently Asked Questions

What is the IUPAC name of N-butylbenzotriazole-1-carbothioamide?
The IUPAC name of N-butylbenzotriazole-1-carbothioamide (CID 26793399) is N-butylbenzotriazole-1-carbothioamide.
What is the SMILES notation for N-butylbenzotriazole-1-carbothioamide?
The canonical SMILES for N-butylbenzotriazole-1-carbothioamide is CCCCNC(=S)n1nnc2ccccc21.
What is the InChIKey of N-butylbenzotriazole-1-carbothioamide?
The InChIKey is FDABVOIBQGABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-3-8-12-11(16)15-10-7-5-4-6-9(10)13-14-15/h4-7H,2-3,8H2,1H3,(H,12,16).
What are the key properties of N-butylbenzotriazole-1-carbothioamide?
N-butylbenzotriazole-1-carbothioamide has a molecular weight of 234.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbenzotriazole-1-carbothioamide is sourced from PubChem (CID 26793399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).