N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide

C19H14ClN5S2 — CID 5275116

IUPACN-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide
SMILESS=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl
InChIInChI=1S/C19H14ClN5S2/c20-15-9-3-4-10-16(15)21-18(26)12-27-19-22-23-24-25(19)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,21,26)
InChIKeyXCMCQFBYRUPSBE-UHFFFAOYSA-N
MW411.94 g/mol
LogP5.00
Rot. Bonds5

About N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide

N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide (PubChem CID 5275116) has the molecular formula C19H14ClN5S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide
PubChem CID5275116
Molecular FormulaC19H14ClN5S2
Molecular Weight411.94 g/mol
Exact Mass411.04
IUPAC NameN-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide
SMILESS=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl
InChIInChI=1S/C19H14ClN5S2/c20-15-9-3-4-10-16(15)21-18(26)12-27-19-22-23-24-25(19)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,21,26)
InChIKeyXCMCQFBYRUPSBE-UHFFFAOYSA-N
XLogP5.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide?
The IUPAC name of N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide (CID 5275116) is N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide is S=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide?
The InChIKey is XCMCQFBYRUPSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5S2/c20-15-9-3-4-10-16(15)21-18(26)12-27-19-22-23-24-25(19)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,21,26).
What are the key properties of N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide?
N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide has a molecular weight of 411.94 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide is sourced from PubChem (CID 5275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).