1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

C20H20N2O2S — CID 18204601

IUPAC1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C20H20N2O2S/c1-24-15-10-8-14(9-11-15)12-13-21-20(25)22-18-6-2-5-17-16(18)4-3-7-19(17)23/h2-11,23H,12-13H2,1H3,(H2,21,22,25)
InChIKeyWGISEKLFKQSVQH-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.08
Rot. Bonds5

About 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 18204601) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID18204601
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C20H20N2O2S/c1-24-15-10-8-14(9-11-15)12-13-21-20(25)22-18-6-2-5-17-16(18)4-3-7-19(17)23/h2-11,23H,12-13H2,1H3,(H2,21,22,25)
InChIKeyWGISEKLFKQSVQH-UHFFFAOYSA-N
XLogP4.08
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.08
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

1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 56601563
1-(4-ethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23762652
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 18204601) is 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2cccc3c(O)cccc23)cc1.
What is the InChIKey of 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is WGISEKLFKQSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-24-15-10-8-14(9-11-15)12-13-21-20(25)22-18-6-2-5-17-16(18)4-3-7-19(17)23/h2-11,23H,12-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 352.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 18204601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).