N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine

C15H21N5S — CID 103068309

IUPACN-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H21N5S/c1-12(10-16-15(2,3)4)11-21-14-17-18-19-20(14)13-8-6-5-7-9-13/h5-9,16H,1,10-11H2,2-4H3
InChIKeyWZSMFDCNJDBJAD-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.70
Rot. Bonds6

About N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine

N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine (PubChem CID 103068309) has the molecular formula C15H21N5S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
PubChem CID103068309
Molecular FormulaC15H21N5S
Molecular Weight303.43 g/mol
Exact Mass303.15
IUPAC NameN-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H21N5S/c1-12(10-16-15(2,3)4)11-21-14-17-18-19-20(14)13-8-6-5-7-9-13/h5-9,16H,1,10-11H2,2-4H3
InChIKeyWZSMFDCNJDBJAD-UHFFFAOYSA-N
XLogP2.70
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine (CID 103068309) is N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)CSc1nnnn1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine?
The InChIKey is WZSMFDCNJDBJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-12(10-16-15(2,3)4)11-21-14-17-18-19-20(14)13-8-6-5-7-9-13/h5-9,16H,1,10-11H2,2-4H3.
What are the key properties of N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine?
N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine has a molecular weight of 303.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 103068309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).