N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide

C17H19NO2S — CID 135432872

IUPACN-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESCCC(C)c1ccc(NC(=S)c2ccc(O)cc2O)cc1
InChIInChI=1S/C17H19NO2S/c1-3-11(2)12-4-6-13(7-5-12)18-17(21)15-9-8-14(19)10-16(15)20/h4-11,19-20H,3H2,1-2H3,(H,18,21)
InChIKeyLTQBKLIWFDDPEM-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.40
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide

N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135432872) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide
PubChem CID135432872
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESCCC(C)c1ccc(NC(=S)c2ccc(O)cc2O)cc1
InChIInChI=1S/C17H19NO2S/c1-3-11(2)12-4-6-13(7-5-12)18-17(21)15-9-8-14(19)10-16(15)20/h4-11,19-20H,3H2,1-2H3,(H,18,21)
InChIKeyLTQBKLIWFDDPEM-UHFFFAOYSA-N
XLogP4.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
CID 135491475
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
N-(4-butan-2-ylphenyl)-2,4-dimethylbenzamide
CID 4028729
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
4-hydroxy-2-methyl-N-phenylbenzenecarbothioamide
CID 136822865
1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
CID 17372708
4-butan-2-yl-N-methylaniline
CID 22675641
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-(4-butan-2-ylphenyl)-3,5-dichloro-4-hydroxybenzamide
CID 4850845

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide (CID 135432872) is N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide is CCC(C)c1ccc(NC(=S)c2ccc(O)cc2O)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is LTQBKLIWFDDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-11(2)12-4-6-13(7-5-12)18-17(21)15-9-8-14(19)10-16(15)20/h4-11,19-20H,3H2,1-2H3,(H,18,21).
What are the key properties of N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide?
N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135432872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).