1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea

C20H26N2OS — CID 100746500

IUPAC1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1
InChIInChI=1S/C20H26N2OS/c1-13(2)19(18-10-9-14(3)11-15(18)4)22-20(24)21-16-7-6-8-17(12-16)23-5/h6-13,19H,1-5H3,(H2,21,22,24)/t19-/m0/s1
InChIKeyRYQPBXWSKJBTRM-IBGZPJMESA-N
MW342.51 g/mol
LogP5.00
Rot. Bonds5

About 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea

1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 100746500) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
PubChem CID100746500
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1
InChIInChI=1S/C20H26N2OS/c1-13(2)19(18-10-9-14(3)11-15(18)4)22-20(24)21-16-7-6-8-17(12-16)23-5/h6-13,19H,1-5H3,(H2,21,22,24)/t19-/m0/s1
InChIKeyRYQPBXWSKJBTRM-IBGZPJMESA-N
XLogP5.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 55.00
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-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100747030
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-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144
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-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688
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-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea (CID 100746500) is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is RYQPBXWSKJBTRM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2OS/c1-13(2)19(18-10-9-14(3)11-15(18)4)22-20(24)21-16-7-6-8-17(12-16)23-5/h6-13,19H,1-5H3,(H2,21,22,24)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea?
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 100746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).