N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide

C23H22BrN3O3S — CID 1428090

IUPACN-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
SMILESCOc1cc(NC(=S)NCc2ccccc2)c(OC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-29-20-13-19(27-23(31)25-14-15-6-4-3-5-7-15)21(30-2)12-18(20)26-22(28)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,31)
InChIKeyTXRRKAFOGINMOX-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.21
Rot. Bonds7

About N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide

N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide (PubChem CID 1428090) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
PubChem CID1428090
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC NameN-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
SMILESCOc1cc(NC(=S)NCc2ccccc2)c(OC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-29-20-13-19(27-23(31)25-14-15-6-4-3-5-7-15)21(30-2)12-18(20)26-22(28)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,31)
InChIKeyTXRRKAFOGINMOX-UHFFFAOYSA-N
XLogP5.21
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143
N'-(4-benzamido-2,5-dimethoxyphenyl)-N-benzylpentanediamide
CID 3274754
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
1-N-benzyl-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109046739
4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
CID 91687091
N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
N-[4-(benzylcarbamothioylamino)-2,5-diethoxyphenyl]-3-methylbenzamide
CID 1172457
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
4-bromo-N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]benzamide
CID 1428250
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide?
The IUPAC name of N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide (CID 1428090) is N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide.
What is the SMILES notation for N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide?
The canonical SMILES for N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide is COc1cc(NC(=S)NCc2ccccc2)c(OC)cc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide?
The InChIKey is TXRRKAFOGINMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-29-20-13-19(27-23(31)25-14-15-6-4-3-5-7-15)21(30-2)12-18(20)26-22(28)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,31).
What are the key properties of N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide?
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide has a molecular weight of 500.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide is sourced from PubChem (CID 1428090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).