1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea

C14H20F2N2O2S — CID 2108445

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-10(2)19-9-3-8-17-14(21)18-11-4-6-12(7-5-11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyAWJPOMKGORGAED-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.39
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea (PubChem CID 2108445) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
PubChem CID2108445
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-10(2)19-9-3-8-17-14(21)18-11-4-6-12(7-5-11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyAWJPOMKGORGAED-UHFFFAOYSA-N
XLogP3.39
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
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
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea (CID 2108445) is 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea is CC(C)OCCCNC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is AWJPOMKGORGAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-10(2)19-9-3-8-17-14(21)18-11-4-6-12(7-5-11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 318.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 2108445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).