N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide

C19H19BrN4O4S — CID 4501964

IUPACN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN4O4S/c1-28-15-8-7-12(11-14(15)20)18(27)22-19(29)24-23-17(26)10-9-16(25)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyFWIFOZMGWLEWBE-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.51
Rot. Bonds6

About N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide

N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide (PubChem CID 4501964) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
PubChem CID4501964
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC NameN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN4O4S/c1-28-15-8-7-12(11-14(15)20)18(27)22-19(29)24-23-17(26)10-9-16(25)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyFWIFOZMGWLEWBE-UHFFFAOYSA-N
XLogP2.51
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5118738
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819

Frequently Asked Questions

What is the IUPAC name of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide (CID 4501964) is N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide?
The InChIKey is FWIFOZMGWLEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S/c1-28-15-8-7-12(11-14(15)20)18(27)22-19(29)24-23-17(26)10-9-16(25)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,29).
What are the key properties of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide?
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide has a molecular weight of 479.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 4501964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).