N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

C19H18BrCl2N3O3S — CID 4501479

IUPACN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)24-25-19(29)23-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyKEFBEWAQPHAQGL-UHFFFAOYSA-N
MW519.25 g/mol
LogP4.56
Rot. Bonds6

About N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 4501479) has the molecular formula C19H18BrCl2N3O3S and a molecular weight of 519.25 g/mol. Its IUPAC name is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID4501479
Molecular FormulaC19H18BrCl2N3O3S
Molecular Weight519.25 g/mol
Exact Mass516.96
IUPAC NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)24-25-19(29)23-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyKEFBEWAQPHAQGL-UHFFFAOYSA-N
XLogP4.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
CID 4501147
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (CID 4501479) is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is Cc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is KEFBEWAQPHAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)24-25-19(29)23-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 519.25 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 4501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).