3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea

C20H26N2S — CID 8681429

IUPAC3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H26N2S/c1-14(2)18-11-9-17(10-12-18)13-22(5)20(23)21-19-8-6-7-15(3)16(19)4/h6-12,14H,13H2,1-5H3,(H,21,23)
InChIKeyGKKKVCMWWMNISL-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.26
Rot. Bonds4

About 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea

3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 8681429) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
PubChem CID8681429
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H26N2S/c1-14(2)18-11-9-17(10-12-18)13-22(5)20(23)21-19-8-6-7-15(3)16(19)4/h6-12,14H,13H2,1-5H3,(H,21,23)
InChIKeyGKKKVCMWWMNISL-UHFFFAOYSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
CID 8654213
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
CID 8680216
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
N-(2,3-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 19221393
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397
N-(2-methylphenyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028527
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530780
N'-benzyl-N-(2,3-dimethylphenyl)-N'-methylpropanediamide
CID 108946105
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
2-[(2,3-dimethylphenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 7943944

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea (CID 8681429) is 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea is Cc1cccc(NC(=S)N(C)Cc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The InChIKey is GKKKVCMWWMNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-14(2)18-11-9-17(10-12-18)13-22(5)20(23)21-19-8-6-7-15(3)16(19)4/h6-12,14H,13H2,1-5H3,(H,21,23).
What are the key properties of 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea?
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8681429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).