1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea

C19H23N3O2S — CID 7988123

IUPAC1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)COc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23N3O2S/c1-4-15-7-9-16(10-8-15)20-19(25)22-21-18(23)12-24-17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyJXRKVQYUWQHGIE-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.26
Rot. Bonds5

About 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea

1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea (PubChem CID 7988123) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
PubChem CID7988123
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)COc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23N3O2S/c1-4-15-7-9-16(10-8-15)20-19(25)22-21-18(23)12-24-17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyJXRKVQYUWQHGIE-UHFFFAOYSA-N
XLogP3.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
N-(4-butylphenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 19167555
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]-N-methylacetamide
CID 35364916
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
2-[2-[(4-ethylphenyl)carbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214150
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea (CID 7988123) is 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NNC(=O)COc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The InChIKey is JXRKVQYUWQHGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-15-7-9-16(10-8-15)20-19(25)22-21-18(23)12-24-17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 7988123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).