1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea

C12H16F2N2OS2 — CID 8616347

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-19-8-2-7-15-12(18)16-9-3-5-10(6-4-9)17-11(13)14/h3-6,11H,2,7-8H2,1H3,(H2,15,16,18)
InChIKeyUNKXCEMOYFARGI-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8616347) has the molecular formula C12H16F2N2OS2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8616347
Molecular FormulaC12H16F2N2OS2
Molecular Weight306.40 g/mol
Exact Mass306.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-19-8-2-7-15-12(18)16-9-3-5-10(6-4-9)17-11(13)14/h3-6,11H,2,7-8H2,1H3,(H2,15,16,18)
InChIKeyUNKXCEMOYFARGI-UHFFFAOYSA-N
XLogP3.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.33
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-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
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-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea (CID 8616347) is 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is UNKXCEMOYFARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS2/c1-19-8-2-7-15-12(18)16-9-3-5-10(6-4-9)17-11(13)14/h3-6,11H,2,7-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 306.40 g/mol, XLogP of 3.33, 7 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-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).