1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea

C12H16F2N2O2S — CID 8624694

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(19)16-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,19)/t8-/m1/s1
InChIKeyUIARNFRZPSYVEZ-MRVPVSSYSA-N
MW290.33 g/mol
LogP2.35
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (PubChem CID 8624694) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
PubChem CID8624694
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(19)16-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,19)/t8-/m1/s1
InChIKeyUIARNFRZPSYVEZ-MRVPVSSYSA-N
XLogP2.35
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
CID 7775053
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
CID 7775054
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (CID 8624694) is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea is CC[C@H](CO)NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The InChIKey is UIARNFRZPSYVEZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(19)16-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,19)/t8-/m1/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea has a molecular weight of 290.33 g/mol, XLogP of 2.35, 6 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-[(2R)-1-hydroxybutan-2-yl]thiourea is sourced from PubChem (CID 8624694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).