[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea

C12H17FN2OS — CID 169358959

IUPAC[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
SMILESCC(C)(C)COc1ccc(NC(N)=S)cc1F
InChIInChI=1S/C12H17FN2OS/c1-12(2,3)7-16-10-5-4-8(6-9(10)13)15-11(14)17/h4-6H,7H2,1-3H3,(H3,14,15,17)
InChIKeyMJVLMFAVOLTBJS-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.91
Rot. Bonds3

About [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea

[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea (PubChem CID 169358959) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea.

Molecular Properties

Compound Name[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
PubChem CID169358959
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
SMILESCC(C)(C)COc1ccc(NC(N)=S)cc1F
InChIInChI=1S/C12H17FN2OS/c1-12(2,3)7-16-10-5-4-8(6-9(10)13)15-11(14)17/h4-6H,7H2,1-3H3,(H3,14,15,17)
InChIKeyMJVLMFAVOLTBJS-UHFFFAOYSA-N
XLogP2.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
CID 169359371
3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
CID 113399765
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
CID 116511010
2-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340479

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea?
The IUPAC name of [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea (CID 169358959) is [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea.
What is the SMILES notation for [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea?
The canonical SMILES for [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea is CC(C)(C)COc1ccc(NC(N)=S)cc1F.
What is the InChIKey of [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea?
The InChIKey is MJVLMFAVOLTBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-12(2,3)7-16-10-5-4-8(6-9(10)13)15-11(14)17/h4-6H,7H2,1-3H3,(H3,14,15,17).
What are the key properties of [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea?
[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea has a molecular weight of 256.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea is sourced from PubChem (CID 169358959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).