N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide

C19H23N7S — CID 155517918

IUPACN-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide
SMILESCc1cc(NC(=S)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIInChI=1S/C19H23N7S/c1-14-12-17(26(22-14)16-10-6-3-7-11-16)20-18(27)13-25-23-19(21-24-25)15-8-4-2-5-9-15/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,20,27)
InChIKeyKDTXPEZGPLQCAV-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.79
Rot. Bonds5

About N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide

N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide (PubChem CID 155517918) has the molecular formula C19H23N7S and a molecular weight of 381.51 g/mol. Its IUPAC name is N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide
PubChem CID155517918
Molecular FormulaC19H23N7S
Molecular Weight381.51 g/mol
Exact Mass381.17
IUPAC NameN-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide
SMILESCc1cc(NC(=S)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIInChI=1S/C19H23N7S/c1-14-12-17(26(22-14)16-10-6-3-7-11-16)20-18(27)13-25-23-19(21-24-25)15-8-4-2-5-9-15/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,20,27)
InChIKeyKDTXPEZGPLQCAV-UHFFFAOYSA-N
XLogP3.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide?
The IUPAC name of N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide (CID 155517918) is N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide.
What is the SMILES notation for N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide?
The canonical SMILES for N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide is Cc1cc(NC(=S)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1.
What is the InChIKey of N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide?
The InChIKey is KDTXPEZGPLQCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S/c1-14-12-17(26(22-14)16-10-6-3-7-11-16)20-18(27)13-25-23-19(21-24-25)15-8-4-2-5-9-15/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,20,27).
What are the key properties of N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide?
N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide has a molecular weight of 381.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanethioamide is sourced from PubChem (CID 155517918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).