N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide

C18H17BrN4O3S — CID 4510996

IUPACN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H17BrN4O3S/c1-10-3-4-13(9-15(10)19)16(25)21-18(27)23-22-17(26)12-5-7-14(8-6-12)20-11(2)24/h3-9H,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,27)
InChIKeyRNHDQICJVQHDCF-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.67
Rot. Bonds3

About N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide (PubChem CID 4510996) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
PubChem CID4510996
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H17BrN4O3S/c1-10-3-4-13(9-15(10)19)16(25)21-18(27)23-22-17(26)12-5-7-14(8-6-12)20-11(2)24/h3-9H,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,27)
InChIKeyRNHDQICJVQHDCF-UHFFFAOYSA-N
XLogP2.67
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.67
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

3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
N-[4-[[(3-bromo-4-methoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 5119214
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509550
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981

Frequently Asked Questions

What is the IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide?
The IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide (CID 4510996) is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide?
The canonical SMILES for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide is CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide?
The InChIKey is RNHDQICJVQHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-10-3-4-13(9-15(10)19)16(25)21-18(27)23-22-17(26)12-5-7-14(8-6-12)20-11(2)24/h3-9H,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,27).
What are the key properties of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide?
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide has a molecular weight of 449.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide is sourced from PubChem (CID 4510996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).