N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide

C18H18Cl2N2O2S — CID 1227248

IUPACN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-10(2)11-4-7-16(23)15(8-11)21-18(25)22-17(24)13-6-5-12(19)9-14(13)20/h4-10,23H,3H2,1-2H3,(H2,21,22,24,25)/t10-/m0/s1
InChIKeyPUQLSWSTSKIKJL-JTQLQIEISA-N
MW397.33 g/mol
LogP5.34
Rot. Bonds4

About N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide

N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide (PubChem CID 1227248) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
PubChem CID1227248
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC NameN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-10(2)11-4-7-16(23)15(8-11)21-18(25)22-17(24)13-6-5-12(19)9-14(13)20/h4-10,23H,3H2,1-2H3,(H2,21,22,24,25)/t10-/m0/s1
InChIKeyPUQLSWSTSKIKJL-JTQLQIEISA-N
XLogP5.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927
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
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide
CID 5067324
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2904785
(E)-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17114338
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
2,4-dichloro-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 1226903
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884603
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 17099665

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide (CID 1227248) is N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide is CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is PUQLSWSTSKIKJL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-3-10(2)11-4-7-16(23)15(8-11)21-18(25)22-17(24)13-6-5-12(19)9-14(13)20/h4-10,23H,3H2,1-2H3,(H2,21,22,24,25)/t10-/m0/s1.
What are the key properties of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide?
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 397.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 1227248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).