N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20N6O2S2 — CID 142424151

IUPACN-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2n[nH]c(NC(=S)NCc3ccccc3)n2)c1
InChIInChI=1S/C20H20N6O2S2/c1-13(27)15-8-5-9-16(10-15)22-17(28)12-30-20-24-18(25-26-20)23-19(29)21-11-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,22,28)(H3,21,23,24,25,26,29)
InChIKeyCSRPVUNIGSSBJW-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.22
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 142424151) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID142424151
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC NameN-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2n[nH]c(NC(=S)NCc3ccccc3)n2)c1
InChIInChI=1S/C20H20N6O2S2/c1-13(27)15-8-5-9-16(10-15)22-17(28)12-30-20-24-18(25-26-20)23-19(29)21-11-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,22,28)(H3,21,23,24,25,26,29)
InChIKeyCSRPVUNIGSSBJW-UHFFFAOYSA-N
XLogP3.22
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 839523
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CID 42115923
3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
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CID 7946738
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CID 135538320
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 142424151) is N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2n[nH]c(NC(=S)NCc3ccccc3)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CSRPVUNIGSSBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-13(27)15-8-5-9-16(10-15)22-17(28)12-30-20-24-18(25-26-20)23-19(29)21-11-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,22,28)(H3,21,23,24,25,26,29).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 142424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).