1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea

C24H26N2OS — CID 100747354

IUPAC1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H26N2OS/c1-4-27-21-13-11-20(12-14-21)25-24(28)26-23(19-8-6-5-7-9-19)22-15-10-17(2)16-18(22)3/h5-16,23H,4H2,1-3H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyVKIMGVLRKYUBIS-HSZRJFAPSA-N
MW390.55 g/mol
LogP5.78
Rot. Bonds6

About 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea

1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 100747354) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID100747354
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H26N2OS/c1-4-27-21-13-11-20(12-14-21)25-24(28)26-23(19-8-6-5-7-9-19)22-15-10-17(2)16-18(22)3/h5-16,23H,4H2,1-3H3,(H2,25,26,28)/t23-/m1/s1
InChIKeyVKIMGVLRKYUBIS-HSZRJFAPSA-N
XLogP5.78
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100727636
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100747897
1-[(1R)-1,2-diphenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 6958648

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea (CID 100747354) is 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is VKIMGVLRKYUBIS-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-4-27-21-13-11-20(12-14-21)25-24(28)26-23(19-8-6-5-7-9-19)22-15-10-17(2)16-18(22)3/h5-16,23H,4H2,1-3H3,(H2,25,26,28)/t23-/m1/s1.
What are the key properties of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea?
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 390.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 100747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).