carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate

C26H29N3O3S2 — CID 87995976

IUPACcarbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate
SMILESCc1ccc(NC(=O)COC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1.NC(=O)S
InChIInChI=1S/C25H26N2O2S.CH3NOS/c1-19-13-14-23(20(2)15-19)26-24(28)18-29-25(30)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22;2-1(3)4/h3-15H,16-18H2,1-2H3,(H,26,28);(H3,2,3,4)
InChIKeyJMYZXCBSWKBADE-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.24
Rot. Bonds7

About carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate

carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate (PubChem CID 87995976) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate
PubChem CID87995976
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Namecarbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate
SMILESCc1ccc(NC(=O)COC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1.NC(=O)S
InChIInChI=1S/C25H26N2O2S.CH3NOS/c1-19-13-14-23(20(2)15-19)26-24(28)18-29-25(30)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22;2-1(3)4/h3-15H,16-18H2,1-2H3,(H,26,28);(H3,2,3,4)
InChIKeyJMYZXCBSWKBADE-UHFFFAOYSA-N
XLogP5.24
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate
CID 87995977
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N'-benzyl-N-(2,4-dimethylphenyl)-N'-phenyloxamide
CID 108515457
2-[acetyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113164038
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 113118806
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate (CID 87995976) is carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate is Cc1ccc(NC(=O)COC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate?
The InChIKey is JMYZXCBSWKBADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S.CH3NOS/c1-19-13-14-23(20(2)15-19)26-24(28)18-29-25(30)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22;2-1(3)4/h3-15H,16-18H2,1-2H3,(H,26,28);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate?
carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate has a molecular weight of 495.67 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate is sourced from PubChem (CID 87995976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).