2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide

C20H24N4O3S — CID 8969854

IUPAC2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)COc2ccccc2C(N)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-2-3-6-14-9-11-15(12-10-14)22-20(28)24-23-18(25)13-27-17-8-5-4-7-16(17)19(21)26/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,26)(H,23,25)(H2,22,24,28)
InChIKeyGWOKZRJMJQGHET-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.52
Rot. Bonds8

About 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide

2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide (PubChem CID 8969854) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
PubChem CID8969854
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)COc2ccccc2C(N)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-2-3-6-14-9-11-15(12-10-14)22-20(28)24-23-18(25)13-27-17-8-5-4-7-16(17)19(21)26/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,26)(H,23,25)(H2,22,24,28)
InChIKeyGWOKZRJMJQGHET-UHFFFAOYSA-N
XLogP2.52
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
CID 7764225
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2116755
2-[2-(4-fluoroanilino)-2-oxoethoxy]benzamide
CID 7283884
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
2-[2-(methylamino)-2-oxoethoxy]benzamide
CID 2578374
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
2-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzamide
CID 9092419
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 9085660
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide?
The IUPAC name of 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide (CID 8969854) is 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide?
The canonical SMILES for 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide is CCCCc1ccc(NC(=S)NNC(=O)COc2ccccc2C(N)=O)cc1.
What is the InChIKey of 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide?
The InChIKey is GWOKZRJMJQGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-3-6-14-9-11-15(12-10-14)22-20(28)24-23-18(25)13-27-17-8-5-4-7-16(17)19(21)26/h4-5,7-12H,2-3,6,13H2,1H3,(H2,21,26)(H,23,25)(H2,22,24,28).
What are the key properties of 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide?
2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide has a molecular weight of 400.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 8969854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).