3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide

C17H15Br2ClN2O4S — CID 17314585

IUPAC3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(OC)cc1Cl
InChIInChI=1S/C17H15Br2ClN2O4S/c1-24-13-7-12(14(25-2)6-11(13)20)21-17(27)22-16(23)9-4-8(18)5-10(19)15(9)26-3/h4-7H,1-3H3,(H2,21,22,23,27)
InChIKeyAJVPCZZBEGWMFM-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.02
Rot. Bonds5

About 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 17314585) has the molecular formula C17H15Br2ClN2O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID17314585
Molecular FormulaC17H15Br2ClN2O4S
Molecular Weight538.65 g/mol
Exact Mass535.88
IUPAC Name3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(OC)cc1Cl
InChIInChI=1S/C17H15Br2ClN2O4S/c1-24-13-7-12(14(25-2)6-11(13)20)21-17(27)22-16(23)9-4-8(18)5-10(19)15(9)26-3/h4-7H,1-3H3,(H2,21,22,23,27)
InChIKeyAJVPCZZBEGWMFM-UHFFFAOYSA-N
XLogP5.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
3,5-dibromo-N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 17111223
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
3,5-dibromo-N-(2-chlorophenyl)-2-methoxybenzamide
CID 22777208
3,5-dibromo-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113668
3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 26019751
3,5-dibromo-2-methoxy-N-(2-methoxyphenyl)benzamide
CID 3948715
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide (CID 17314585) is 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide is COc1cc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(OC)cc1Cl.
What is the InChIKey of 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is AJVPCZZBEGWMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2ClN2O4S/c1-24-13-7-12(14(25-2)6-11(13)20)21-17(27)22-16(23)9-4-8(18)5-10(19)15(9)26-3/h4-7H,1-3H3,(H2,21,22,23,27).
What are the key properties of 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 538.65 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17314585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).