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

C24H24N2OS — CID 100661315

IUPAC1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2OS/c1-3-16-27-22-11-7-10-21(17-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(2)13-15-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyBKJUJYDLHWAYIX-HSZRJFAPSA-N
MW388.54 g/mol
LogP5.64
Rot. Bonds7

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

1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100661315) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100661315
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2OS/c1-3-16-27-22-11-7-10-21(17-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(2)13-15-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyBKJUJYDLHWAYIX-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)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100727636
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100661240
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100645255

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100661315) is 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)c1.
What is the InChIKey of 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is BKJUJYDLHWAYIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-3-16-27-22-11-7-10-21(17-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(2)13-15-20/h3-15,17,23H,1,16H2,2H3,(H2,25,26,28)/t23-/m1/s1.
What are the key properties of 1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-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)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).