2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide

C25H23Cl2N7O2S — CID 174706595

IUPAC2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1cccc(NC(=S)NCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)c1
InChIInChI=1S/C25H23Cl2N7O2S/c1-16-5-4-6-18(13-16)30-24(37)29-12-11-28-23(35)15-25(31-33-34-32-25)19-7-2-3-8-21(19)36-22-10-9-17(26)14-20(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,35)(H2,29,30,37)
InChIKeyUMKPJPTYZPWZGK-UHFFFAOYSA-N
MW556.48 g/mol
LogP6.57
Rot. Bonds9

About 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide

2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 174706595) has the molecular formula C25H23Cl2N7O2S and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID174706595
Molecular FormulaC25H23Cl2N7O2S
Molecular Weight556.48 g/mol
Exact Mass555.10
IUPAC Name2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1cccc(NC(=S)NCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)c1
InChIInChI=1S/C25H23Cl2N7O2S/c1-16-5-4-6-18(13-16)30-24(37)29-12-11-28-23(35)15-25(31-33-34-32-25)19-7-2-3-8-21(19)36-22-10-9-17(26)14-20(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,35)(H2,29,30,37)
InChIKeyUMKPJPTYZPWZGK-UHFFFAOYSA-N
XLogP6.57
TPSA111.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 174706595) is 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide is Cc1cccc(NC(=S)NCCNC(=O)CC2(c3ccccc3Oc3ccc(Cl)cc3Cl)N=NN=N2)c1.
What is the InChIKey of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is UMKPJPTYZPWZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O2S/c1-16-5-4-6-18(13-16)30-24(37)29-12-11-28-23(35)15-25(31-33-34-32-25)19-7-2-3-8-21(19)36-22-10-9-17(26)14-20(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,35)(H2,29,30,37).
What are the key properties of 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 556.48 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[2-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 174706595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).