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

C20H24N2O2S — CID 1396065

IUPACN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C20H24N2O2S/c1-5-13(3)15-7-9-18(23)17(11-15)21-20(25)22-19(24)16-8-6-12(2)10-14(16)4/h6-11,13,23H,5H2,1-4H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyPYWINPGVYIKUKQ-ZDUSSCGKSA-N
MW356.49 g/mol
LogP4.65
Rot. Bonds4

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

N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 1396065) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide
PubChem CID1396065
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C20H24N2O2S/c1-5-13(3)15-7-9-18(23)17(11-15)21-20(25)22-19(24)16-8-6-12(2)10-14(16)4/h6-11,13,23H,5H2,1-4H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyPYWINPGVYIKUKQ-ZDUSSCGKSA-N
XLogP4.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.65
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-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
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
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2904785
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 2904906
N-(4-butan-2-ylphenyl)-2,4-dimethylbenzamide
CID 4028729
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide (CID 1396065) is N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide is CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is PYWINPGVYIKUKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-5-13(3)15-7-9-18(23)17(11-15)21-20(25)22-19(24)16-8-6-12(2)10-14(16)4/h6-11,13,23H,5H2,1-4H3,(H2,21,22,24,25)/t13-/m0/s1.
What are the key properties of N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide?
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide has a molecular weight of 356.49 g/mol, XLogP of 4.65, 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-dimethylbenzamide is sourced from PubChem (CID 1396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).