1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

C12H16F2N2O2S — CID 8626736

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
SMILESCC(C)(CO)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-12(2,7-17)16-11(19)15-8-3-5-9(6-4-8)18-10(13)14/h3-6,10,17H,7H2,1-2H3,(H2,15,16,19)
InChIKeyDELICILQDDMZCV-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea (PubChem CID 8626736) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
PubChem CID8626736
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
SMILESCC(C)(CO)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-12(2,7-17)16-11(19)15-8-3-5-9(6-4-8)18-10(13)14/h3-6,10,17H,7H2,1-2H3,(H2,15,16,19)
InChIKeyDELICILQDDMZCV-UHFFFAOYSA-N
XLogP2.35
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea (CID 8626736) is 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea is CC(C)(CO)NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The InChIKey is DELICILQDDMZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-12(2,7-17)16-11(19)15-8-3-5-9(6-4-8)18-10(13)14/h3-6,10,17H,7H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea has a molecular weight of 290.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea is sourced from PubChem (CID 8626736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).