3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H16N6S — CID 169343306

IUPAC3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)(C)Sc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C14H16N6S/c1-14(2,3)21-12-7-5-4-6-11(12)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20)
InChIKeyWMFQVRSGHZVISO-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.07
Rot. Bonds4

About 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343306) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343306
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)(C)Sc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C14H16N6S/c1-14(2,3)21-12-7-5-4-6-11(12)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20)
InChIKeyWMFQVRSGHZVISO-UHFFFAOYSA-N
XLogP3.07
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343306) is 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)(C)Sc1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is WMFQVRSGHZVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-14(2,3)21-12-7-5-4-6-11(12)16-9-10(8-15)13-17-19-20-18-13/h4-7,9,16H,1-3H3,(H,17,18,19,20).
What are the key properties of 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 300.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).