5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole

C12H13N5S2 — CID 132604000

IUPAC5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole
SMILESS=C=NCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5S2/c18-10-13-8-4-5-9-19-12-14-15-16-17(12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyCNZOULAXJLFIAT-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.64
Rot. Bonds7

About 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole

5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole (PubChem CID 132604000) has the molecular formula C12H13N5S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole
PubChem CID132604000
Molecular FormulaC12H13N5S2
Molecular Weight291.40 g/mol
Exact Mass291.06
IUPAC Name5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole
SMILESS=C=NCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5S2/c18-10-13-8-4-5-9-19-12-14-15-16-17(12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyCNZOULAXJLFIAT-UHFFFAOYSA-N
XLogP2.64
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole?
The IUPAC name of 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole (CID 132604000) is 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole?
The canonical SMILES for 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole is S=C=NCCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole?
The InChIKey is CNZOULAXJLFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c18-10-13-8-4-5-9-19-12-14-15-16-17(12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole?
5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole has a molecular weight of 291.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isothiocyanatobutylsulfanyl)-1-phenyltetrazole is sourced from PubChem (CID 132604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).