1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea

C22H24N2OS — CID 56601563

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C22H24N2OS/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(26)24-19-8-4-7-18-17(19)6-5-9-20(18)25/h4-13,25H,14H2,1-3H3,(H2,23,24,26)
InChIKeyHTKLMPPWXXMKML-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.33
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea

1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea (PubChem CID 56601563) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
PubChem CID56601563
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C22H24N2OS/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(26)24-19-8-4-7-18-17(19)6-5-9-20(18)25/h4-13,25H,14H2,1-3H3,(H2,23,24,26)
InChIKeyHTKLMPPWXXMKML-UHFFFAOYSA-N
XLogP5.33
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23762652
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18204601
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
N-(5-hydroxynaphthalen-1-yl)-2,2-dimethylpropanamide
CID 64590909

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea (CID 56601563) is 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea is CC(C)(C)c1ccc(CNC(=S)Nc2cccc3c(O)cccc23)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The InChIKey is HTKLMPPWXXMKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-22(2,3)16-12-10-15(11-13-16)14-23-21(26)24-19-8-4-7-18-17(19)6-5-9-20(18)25/h4-13,25H,14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea has a molecular weight of 364.51 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea is sourced from PubChem (CID 56601563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).