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

C24H24N2OS — CID 100727636

IUPAC1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2cccc(C)c2)cc1
InChIInChI=1S/C24H24N2OS/c1-3-16-27-22-14-12-21(13-15-22)25-24(28)26-23(19-9-5-4-6-10-19)20-11-7-8-18(2)17-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyUJSIQVHWSFHJHT-HSZRJFAPSA-N
MW388.54 g/mol
LogP5.64
Rot. Bonds7

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

1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100727636) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100727636
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2cccc(C)c2)cc1
InChIInChI=1S/C24H24N2OS/c1-3-16-27-22-14-12-21(13-15-22)25-24(28)26-23(19-9-5-4-6-10-19)20-11-7-8-18(2)17-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyUJSIQVHWSFHJHT-HSZRJFAPSA-N
XLogP5.64
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.64
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-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216330
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100645255
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100727636) is 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2cccc(C)c2)cc1.
What is the InChIKey of 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is UJSIQVHWSFHJHT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-3-16-27-22-14-12-21(13-15-22)25-24(28)26-23(19-9-5-4-6-10-19)20-11-7-8-18(2)17-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1.
What are the key properties of 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 388.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100727636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).