1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea

C16H16F2N2OS — CID 2455590

IUPAC1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N2OS/c1-20(11-12-5-3-2-4-6-12)16(22)19-13-7-9-14(10-8-13)21-15(17)18/h2-10,15H,11H2,1H3,(H,19,22)
InChIKeyKHZFRGHVMWSXEM-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.12
Rot. Bonds5

About 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea

1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea (PubChem CID 2455590) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
PubChem CID2455590
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N2OS/c1-20(11-12-5-3-2-4-6-12)16(22)19-13-7-9-14(10-8-13)21-15(17)18/h2-10,15H,11H2,1H3,(H,19,22)
InChIKeyKHZFRGHVMWSXEM-UHFFFAOYSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2531961
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
(2S)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenylpropanamide
CID 7995629

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The IUPAC name of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea (CID 2455590) is 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The canonical SMILES for 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea is CN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The InChIKey is KHZFRGHVMWSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c1-20(11-12-5-3-2-4-6-12)16(22)19-13-7-9-14(10-8-13)21-15(17)18/h2-10,15H,11H2,1H3,(H,19,22).
What are the key properties of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea has a molecular weight of 322.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea is sourced from PubChem (CID 2455590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).