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

C20H25N3OS — CID 9157491

IUPAC1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C20H25N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(25)23-22-19(24)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyVUITVTZZHDRODG-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.99
Rot. Bonds4

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

1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9157491) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9157491
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C20H25N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(25)23-22-19(24)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyVUITVTZZHDRODG-UHFFFAOYSA-N
XLogP3.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
CID 8969156
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-(4-chlorophenyl)-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 9469008
2-(3,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 2664751
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271864
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9157491) is 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccc(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VUITVTZZHDRODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(25)23-22-19(24)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 355.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9157491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).