1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

C19H22N2OS — CID 100645255

IUPAC1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2OS/c1-4-13-22-18-11-9-17(10-12-18)21-19(23)20-15(3)16-7-5-14(2)6-8-16/h4-12,15H,1,13H2,2-3H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyYJUWJWOTWOILST-OAHLLOKOSA-N
MW326.47 g/mol
LogP4.61
Rot. Bonds6

About 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100645255) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100645255
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2OS/c1-4-13-22-18-11-9-17(10-12-18)21-19(23)20-15(3)16-7-5-14(2)6-8-16/h4-12,15H,1,13H2,2-3H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyYJUWJWOTWOILST-OAHLLOKOSA-N
XLogP4.61
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.61
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-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100727636
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
4-methyl-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952484

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100645255) is 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is YJUWJWOTWOILST-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-4-13-22-18-11-9-17(10-12-18)21-19(23)20-15(3)16-7-5-14(2)6-8-16/h4-12,15H,1,13H2,2-3H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 326.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).