1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea

C14H18F2N2O2S — CID 2955619

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCC2CCCO2)c(OC(F)F)c1
InChIInChI=1S/C14H18F2N2O2S/c1-9-4-5-11(12(7-9)20-13(15)16)18-14(21)17-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H2,17,18,21)
InChIKeyVVRPWKQHYNBCPU-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.06
Rot. Bonds5

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2955619) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2955619
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCC2CCCO2)c(OC(F)F)c1
InChIInChI=1S/C14H18F2N2O2S/c1-9-4-5-11(12(7-9)20-13(15)16)18-14(21)17-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H2,17,18,21)
InChIKeyVVRPWKQHYNBCPU-UHFFFAOYSA-N
XLogP3.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 2955619) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)NCC2CCCO2)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VVRPWKQHYNBCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-9-4-5-11(12(7-9)20-13(15)16)18-14(21)17-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H2,17,18,21).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 316.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2955619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).