N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide

C26H26N4O4S2 — CID 3644357

IUPACN-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
SMILESCc1ccccc1NC(=S)NC(=O)COc1ccc(OCC(=O)NC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C26H26N4O4S2/c1-17-7-3-5-9-21(17)27-25(35)29-23(31)15-33-19-11-13-20(14-12-19)34-16-24(32)30-26(36)28-22-10-6-4-8-18(22)2/h3-14H,15-16H2,1-2H3,(H2,27,29,31,35)(H2,28,30,32,36)
InChIKeyWMDBUWONHZKNGQ-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.09
Rot. Bonds8

About N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide

N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide (PubChem CID 3644357) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
PubChem CID3644357
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC NameN-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
SMILESCc1ccccc1NC(=S)NC(=O)COc1ccc(OCC(=O)NC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C26H26N4O4S2/c1-17-7-3-5-9-21(17)27-25(35)29-23(31)15-33-19-11-13-20(14-12-19)34-16-24(32)30-26(36)28-22-10-6-4-8-18(22)2/h3-14H,15-16H2,1-2H3,(H2,27,29,31,35)(H2,28,30,32,36)
InChIKeyWMDBUWONHZKNGQ-UHFFFAOYSA-N
XLogP4.09
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.09
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

N-[(2-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 884926
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 922742
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 21212223
2-[4-(hydroxymethyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 28561557
2-(4-methoxyphenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 5162446
2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17100301
2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide?
The IUPAC name of N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide (CID 3644357) is N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide.
What is the SMILES notation for N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide?
The canonical SMILES for N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide is Cc1ccccc1NC(=S)NC(=O)COc1ccc(OCC(=O)NC(=S)Nc2ccccc2C)cc1.
What is the InChIKey of N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide?
The InChIKey is WMDBUWONHZKNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-17-7-3-5-9-21(17)27-25(35)29-23(31)15-33-19-11-13-20(14-12-19)34-16-24(32)30-26(36)28-22-10-6-4-8-18(22)2/h3-14H,15-16H2,1-2H3,(H2,27,29,31,35)(H2,28,30,32,36).
What are the key properties of N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide?
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide has a molecular weight of 522.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide is sourced from PubChem (CID 3644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).