1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C16H24F2N2OS — CID 8628147

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H24F2N2OS/c1-15(2,3)10-16(4,5)20-14(22)19-11-6-8-12(9-7-11)21-13(17)18/h6-9,13H,10H2,1-5H3,(H2,19,20,22)
InChIKeyVMXOUVPSJDYNCW-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 8628147) has the molecular formula C16H24F2N2OS and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID8628147
Molecular FormulaC16H24F2N2OS
Molecular Weight330.44 g/mol
Exact Mass330.16
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H24F2N2OS/c1-15(2,3)10-16(4,5)20-14(22)19-11-6-8-12(9-7-11)21-13(17)18/h6-9,13H,10H2,1-5H3,(H2,19,20,22)
InChIKeyVMXOUVPSJDYNCW-UHFFFAOYSA-N
XLogP4.79
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
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-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 8628147) is 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is VMXOUVPSJDYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2OS/c1-15(2,3)10-16(4,5)20-14(22)19-11-6-8-12(9-7-11)21-13(17)18/h6-9,13H,10H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 330.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 8628147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).