4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide

C22H22N2O2S — CID 142713593

IUPAC4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3c(O)cccc3c2)cc1
InChIInChI=1S/C22H22N2O2S/c1-22(2,3)16-9-7-14(8-10-16)20(26)24-21(27)23-17-11-12-18-15(13-17)5-4-6-19(18)25/h4-13,25H,1-3H3,(H2,23,24,26,27)
InChIKeyHYDVNLTXBVWKPJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.97
Rot. Bonds2

About 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide

4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide (PubChem CID 142713593) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide
PubChem CID142713593
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3c(O)cccc3c2)cc1
InChIInChI=1S/C22H22N2O2S/c1-22(2,3)16-9-7-14(8-10-16)20(26)24-21(27)23-17-11-12-18-15(13-17)5-4-6-19(18)25/h4-13,25H,1-3H3,(H2,23,24,26,27)
InChIKeyHYDVNLTXBVWKPJ-UHFFFAOYSA-N
XLogP4.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.97
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

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 70694456
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide (CID 142713593) is 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3c(O)cccc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide?
The InChIKey is HYDVNLTXBVWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-22(2,3)16-9-7-14(8-10-16)20(26)24-21(27)23-17-11-12-18-15(13-17)5-4-6-19(18)25/h4-13,25H,1-3H3,(H2,23,24,26,27).
What are the key properties of 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide?
4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide has a molecular weight of 378.50 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 142713593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).