1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea

C10H12FN3OS — CID 8789219

IUPAC1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c1-12-10(16)14-13-9(15)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyYSCOZQDDOYLAEB-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.49
Rot. Bonds2

About 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea

1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea (PubChem CID 8789219) has the molecular formula C10H12FN3OS and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea
PubChem CID8789219
Molecular FormulaC10H12FN3OS
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Name1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c1-12-10(16)14-13-9(15)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyYSCOZQDDOYLAEB-UHFFFAOYSA-N
XLogP0.49
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.49
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

N'-[2-(4-fluorophenyl)acetyl]-2-methylbutanehydrazide
CID 47141193
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
N'-[2-(4-fluorophenyl)acetyl]-3-(2-methoxyphenyl)propanehydrazide
CID 40730249
1-(4-fluorophenyl)-3-(methylamino)propan-2-one
CID 83636230
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 26656621
N'-[2-(2-ethoxyphenoxy)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 26656633
2-(4-fluorophenyl)-N'-phenylacetohydrazide
CID 78774551
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 8622110
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(4-fluorophenyl)acetamide
CID 61120670
3-(2-ethoxyphenyl)-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 31725859
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
5-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]furan-2-carbohydrazide
CID 31725805

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea (CID 8789219) is 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea?
The InChIKey is YSCOZQDDOYLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3OS/c1-12-10(16)14-13-9(15)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea?
1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea has a molecular weight of 241.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 8789219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).