1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C20H22N2OS — CID 100642176

IUPAC1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C20H22N2OS/c1-2-14-23-17-12-10-16(11-13-17)21-20(24)22-19-9-5-7-15-6-3-4-8-18(15)19/h2-4,6,8,10-13,19H,1,5,7,9,14H2,(H2,21,22,24)/t19-/m1/s1
InChIKeyWFIPJJILDWYTCQ-LJQANCHMSA-N
MW338.48 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 100642176) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
PubChem CID100642176
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C20H22N2OS/c1-2-14-23-17-12-10-16(11-13-17)21-20(24)22-19-9-5-7-15-6-3-4-8-18(15)19/h2-4,6,8,10-13,19H,1,5,7,9,14H2,(H2,21,22,24)/t19-/m1/s1
InChIKeyWFIPJJILDWYTCQ-LJQANCHMSA-N
XLogP4.62
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642206
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-prop-2-enyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 4997238
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 100642176) is 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The canonical SMILES for 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is C=CCOc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The InChIKey is WFIPJJILDWYTCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-14-23-17-12-10-16(11-13-17)21-20(24)22-19-9-5-7-15-6-3-4-8-18(15)19/h2-4,6,8,10-13,19H,1,5,7,9,14H2,(H2,21,22,24)/t19-/m1/s1.
What are the key properties of 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 338.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 100642176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).