1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea

C17H18FN3OS — CID 35780197

IUPAC1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2cccc(F)c2)c1C
InChIInChI=1S/C17H18FN3OS/c1-11-5-3-8-15(12(11)2)19-17(23)21-20-16(22)10-13-6-4-7-14(18)9-13/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyNAEFLMIRICAYER-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.00
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea

1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea (PubChem CID 35780197) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
PubChem CID35780197
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2cccc(F)c2)c1C
InChIInChI=1S/C17H18FN3OS/c1-11-5-3-8-15(12(11)2)19-17(23)21-20-16(22)10-13-6-4-7-14(18)9-13/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyNAEFLMIRICAYER-UHFFFAOYSA-N
XLogP3.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.00
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

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1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
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1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
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N-[6-(2,3-dimethylanilino)-3-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 113017296
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
N-(5-amino-2,4-dimethylphenyl)-2-(3-fluorophenyl)acetamide
CID 104757005
N-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 2599603
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea (CID 35780197) is 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea is Cc1cccc(NC(=S)NNC(=O)Cc2cccc(F)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The InChIKey is NAEFLMIRICAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-11-5-3-8-15(12(11)2)19-17(23)21-20-16(22)10-13-6-4-7-14(18)9-13/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea has a molecular weight of 331.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea is sourced from PubChem (CID 35780197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).