1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea

C22H30N2OS — CID 100747030

IUPAC1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2cccc(OC(C)C)c2)C(C)C)c(C)c1
InChIInChI=1S/C22H30N2OS/c1-14(2)21(20-11-10-16(5)12-17(20)6)24-22(26)23-18-8-7-9-19(13-18)25-15(3)4/h7-15,21H,1-6H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyVLACCFMAWYXWLM-OAQYLSRUSA-N
MW370.56 g/mol
LogP5.77
Rot. Bonds6

About 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea

1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 100747030) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID100747030
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2cccc(OC(C)C)c2)C(C)C)c(C)c1
InChIInChI=1S/C22H30N2OS/c1-14(2)21(20-11-10-16(5)12-17(20)6)24-22(26)23-18-8-7-9-19(13-18)25-15(3)4/h7-15,21H,1-6H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyVLACCFMAWYXWLM-OAQYLSRUSA-N
XLogP5.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.77
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-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100661240
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
CID 100582169
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 100747030) is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea is Cc1ccc([C@H](NC(=S)Nc2cccc(OC(C)C)c2)C(C)C)c(C)c1.
What is the InChIKey of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is VLACCFMAWYXWLM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-14(2)21(20-11-10-16(5)12-17(20)6)24-22(26)23-18-8-7-9-19(13-18)25-15(3)4/h7-15,21H,1-6H3,(H2,23,24,26)/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 370.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100747030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).