1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea

C26H25N3OS — CID 100747914

IUPAC1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)c2cccnc12
InChIInChI=1S/C26H25N3OS/c1-17-11-12-20(18(2)16-17)24(19-8-5-4-6-9-19)29-26(31)28-22-13-14-23(30-3)25-21(22)10-7-15-27-25/h4-16,24H,1-3H3,(H2,28,29,31)/t24-/m1/s1
InChIKeyKBCLLCGMNVVOCQ-XMMPIXPASA-N
MW427.57 g/mol
LogP5.94
Rot. Bonds5

About 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100747914) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100747914
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)c2cccnc12
InChIInChI=1S/C26H25N3OS/c1-17-11-12-20(18(2)16-17)24(19-8-5-4-6-9-19)29-26(31)28-22-13-14-23(30-3)25-21(22)10-7-15-27-25/h4-16,24H,1-3H3,(H2,28,29,31)/t24-/m1/s1
InChIKeyKBCLLCGMNVVOCQ-XMMPIXPASA-N
XLogP5.94
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 133218234
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747195
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100747897
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
(2S)-N-(8-methoxyquinolin-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 35673294
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100747914) is 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2C)c2cccnc12.
What is the InChIKey of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is KBCLLCGMNVVOCQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3OS/c1-17-11-12-20(18(2)16-17)24(19-8-5-4-6-9-19)29-26(31)28-22-13-14-23(30-3)25-21(22)10-7-15-27-25/h4-16,24H,1-3H3,(H2,28,29,31)/t24-/m1/s1.
What are the key properties of 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 427.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).