N-(2-phenylethyl)benzotriazole-1-carbothioamide

C15H14N4S — CID 23624596

IUPACN-(2-phenylethyl)benzotriazole-1-carbothioamide
SMILESS=C(NCCc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H14N4S/c20-15(16-11-10-12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2,(H,16,20)
InChIKeyUTRGKQRVKROXFE-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.40
Rot. Bonds3

About N-(2-phenylethyl)benzotriazole-1-carbothioamide

N-(2-phenylethyl)benzotriazole-1-carbothioamide (PubChem CID 23624596) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(2-phenylethyl)benzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)benzotriazole-1-carbothioamide
PubChem CID23624596
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC NameN-(2-phenylethyl)benzotriazole-1-carbothioamide
SMILESS=C(NCCc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H14N4S/c20-15(16-11-10-12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2,(H,16,20)
InChIKeyUTRGKQRVKROXFE-UHFFFAOYSA-N
XLogP2.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butylbenzotriazole-1-carbothioamide
CID 26793399
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
N-(2-phenylethyl)ethanethioamide
CID 58678856
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
2-(benzotriazol-1-yloxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 7668572
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
(3S)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474217
(3R)-3-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 51474218

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)benzotriazole-1-carbothioamide?
The IUPAC name of N-(2-phenylethyl)benzotriazole-1-carbothioamide (CID 23624596) is N-(2-phenylethyl)benzotriazole-1-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)benzotriazole-1-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)benzotriazole-1-carbothioamide is S=C(NCCc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of N-(2-phenylethyl)benzotriazole-1-carbothioamide?
The InChIKey is UTRGKQRVKROXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c20-15(16-11-10-12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2,(H,16,20).
What are the key properties of N-(2-phenylethyl)benzotriazole-1-carbothioamide?
N-(2-phenylethyl)benzotriazole-1-carbothioamide has a molecular weight of 282.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)benzotriazole-1-carbothioamide is sourced from PubChem (CID 23624596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).