(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate

C16H12Cl2N6OS — CID 6506626

IUPAC(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12Cl2N6OS/c1-10(25)15(20-19-14-8-7-11(17)9-13(14)18)26-16-21-22-23-24(16)12-5-3-2-4-6-12/h2-9,19H,1H3/b20-15-
InChIKeyZARGQEQSAVOLGP-HKWRFOASSA-N
MW407.29 g/mol
LogP4.08
Rot. Bonds5

About (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate

(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate (PubChem CID 6506626) has the molecular formula C16H12Cl2N6OS and a molecular weight of 407.29 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate
PubChem CID6506626
Molecular FormulaC16H12Cl2N6OS
Molecular Weight407.29 g/mol
Exact Mass406.02
IUPAC Name(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12Cl2N6OS/c1-10(25)15(20-19-14-8-7-11(17)9-13(14)18)26-16-21-22-23-24(16)12-5-3-2-4-6-12/h2-9,19H,1H3/b20-15-
InChIKeyZARGQEQSAVOLGP-HKWRFOASSA-N
XLogP4.08
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
CID 6506095
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
CID 6927307
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621321
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate
CID 6506060
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
CID 4750116
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)ethylideneamino]aniline
CID 2825686
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 132803557
S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
CID 2363223
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate?
The IUPAC name of (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate (CID 6506626) is (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate.
What is the SMILES notation for (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate?
The canonical SMILES for (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate is CC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)Sc1nnnn1-c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate?
The InChIKey is ZARGQEQSAVOLGP-HKWRFOASSA-N. The full InChI is InChI=1S/C16H12Cl2N6OS/c1-10(25)15(20-19-14-8-7-11(17)9-13(14)18)26-16-21-22-23-24(16)12-5-3-2-4-6-12/h2-9,19H,1H3/b20-15-.
What are the key properties of (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate?
(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate has a molecular weight of 407.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 6506626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).