N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide

C21H24N4O5S2 — CID 174541583

IUPACN-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(S)C(C=O)CC(=O)NNC(=S)Nc2ccccc2OC)cc1
InChIInChI=1S/C21H24N4O5S2/c1-29-15-9-7-13(8-10-15)19(28)23-20(31)14(12-26)11-18(27)24-25-21(32)22-16-5-3-4-6-17(16)30-2/h3-10,12,14,20,31H,11H2,1-2H3,(H,23,28)(H,24,27)(H2,22,25,32)
InChIKeyNOJZGIHXPYYEGA-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.91
Rot. Bonds9

About N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide

N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide (PubChem CID 174541583) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide
PubChem CID174541583
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC NameN-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(S)C(C=O)CC(=O)NNC(=S)Nc2ccccc2OC)cc1
InChIInChI=1S/C21H24N4O5S2/c1-29-15-9-7-13(8-10-15)19(28)23-20(31)14(12-26)11-18(27)24-25-21(32)22-16-5-3-4-6-17(16)30-2/h3-10,12,14,20,31H,11H2,1-2H3,(H,23,28)(H,24,27)(H2,22,25,32)
InChIKeyNOJZGIHXPYYEGA-UHFFFAOYSA-N
XLogP1.91
TPSA117.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
CID 174556097
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
N-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112023
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
2-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 17098246
N-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoylamino]benzamide
CID 7929170

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide?
The IUPAC name of N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide (CID 174541583) is N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(S)C(C=O)CC(=O)NNC(=S)Nc2ccccc2OC)cc1.
What is the InChIKey of N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide?
The InChIKey is NOJZGIHXPYYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-29-15-9-7-13(8-10-15)19(28)23-20(31)14(12-26)11-18(27)24-25-21(32)22-16-5-3-4-6-17(16)30-2/h3-10,12,14,20,31H,11H2,1-2H3,(H,23,28)(H,24,27)(H2,22,25,32).
What are the key properties of N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide?
N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide has a molecular weight of 476.58 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide is sourced from PubChem (CID 174541583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).