1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea

C20H21ClN6OS2 — CID 1415332

IUPAC1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN6OS2/c1-3-27-18(14-6-8-15(21)9-7-14)24-26-20(27)30-12-17(28)23-25-19(29)22-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,22,25,29)
InChIKeyOZTBSVZASYHQDB-UHFFFAOYSA-N
MW461.02 g/mol
LogP4.04
Rot. Bonds6

About 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea

1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 1415332) has the molecular formula C20H21ClN6OS2 and a molecular weight of 461.02 g/mol. Its IUPAC name is 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID1415332
Molecular FormulaC20H21ClN6OS2
Molecular Weight461.02 g/mol
Exact Mass460.09
IUPAC Name1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN6OS2/c1-3-27-18(14-6-8-15(21)9-7-14)24-26-20(27)30-12-17(28)23-25-19(29)22-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,22,25,29)
InChIKeyOZTBSVZASYHQDB-UHFFFAOYSA-N
XLogP4.04
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
2-[4-amino-5-(2-methylphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-chlorophenyl)aceta mide
CID 662764
N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 684784
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
N-(2-chlorophenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 975058
1-[[2-[[4-(4-Chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-phenylthiourea
CID 1543050
2-{2-[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2813648
N-(4-chlorophenyl)-2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-hydrazinecarboxamide
CID 2813702

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea (CID 1415332) is 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea is CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is OZTBSVZASYHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS2/c1-3-27-18(14-6-8-15(21)9-7-14)24-26-20(27)30-12-17(28)23-25-19(29)22-16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,22,25,29).
What are the key properties of 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 461.02 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 1415332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).