3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide

C19H20Br2N2O3S — CID 26019751

IUPAC3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1
InChIInChI=1S/C19H20Br2N2O3S/c1-4-10(2)11-5-6-16(24)15(7-11)22-19(27)23-18(25)13-8-12(20)9-14(21)17(13)26-3/h5-10,24H,4H2,1-3H3,(H2,22,23,25,27)/t10-/m0/s1
InChIKeyVEGFWXSSDOSFCC-JTQLQIEISA-N
MW516.26 g/mol
LogP5.57
Rot. Bonds5

About 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 26019751) has the molecular formula C19H20Br2N2O3S and a molecular weight of 516.26 g/mol. Its IUPAC name is 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID26019751
Molecular FormulaC19H20Br2N2O3S
Molecular Weight516.26 g/mol
Exact Mass513.96
IUPAC Name3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1
InChIInChI=1S/C19H20Br2N2O3S/c1-4-10(2)11-5-6-16(24)15(7-11)22-19(27)23-18(25)13-8-12(20)9-14(21)17(13)26-3/h5-10,24H,4H2,1-3H3,(H2,22,23,25,27)/t10-/m0/s1
InChIKeyVEGFWXSSDOSFCC-JTQLQIEISA-N
XLogP5.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113668
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2904785
3,5-dibromo-N-[4-[(2R)-butan-2-yl]phenyl]-2-methoxybenzamide
CID 26019445
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 1396065
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4631567
3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17314585
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
CID 3378043

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (CID 26019751) is 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1.
What is the InChIKey of 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is VEGFWXSSDOSFCC-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20Br2N2O3S/c1-4-10(2)11-5-6-16(24)15(7-11)22-19(27)23-18(25)13-8-12(20)9-14(21)17(13)26-3/h5-10,24H,4H2,1-3H3,(H2,22,23,25,27)/t10-/m0/s1.
What are the key properties of 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 516.26 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 26019751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).