N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

C20H22BrN3O3S — CID 17351966

IUPACN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C20H22BrN3O3S/c1-4-11-27-18-10-5-14(21)12-17(18)19(26)23-20(28)22-15-6-8-16(9-7-15)24(3)13(2)25/h5-10,12H,4,11H2,1-3H3,(H2,22,23,26,28)
InChIKeyKAKNGQLJHRLNLC-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.35
Rot. Bonds6

About N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (PubChem CID 17351966) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
PubChem CID17351966
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C20H22BrN3O3S/c1-4-11-27-18-10-5-14(21)12-17(18)19(26)23-20(28)22-15-6-8-16(9-7-15)24(3)13(2)25/h5-10,12H,4,11H2,1-3H3,(H2,22,23,26,28)
InChIKeyKAKNGQLJHRLNLC-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926667
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-propoxybenzamide
CID 46762186
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (CID 17351966) is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.
What is the SMILES notation for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The canonical SMILES for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(C)C(C)=O)cc1.
What is the InChIKey of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The InChIKey is KAKNGQLJHRLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-4-11-27-18-10-5-14(21)12-17(18)19(26)23-20(28)22-15-6-8-16(9-7-15)24(3)13(2)25/h5-10,12H,4,11H2,1-3H3,(H2,22,23,26,28).
What are the key properties of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide has a molecular weight of 464.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is sourced from PubChem (CID 17351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).