1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea

C15H13ClF2N2OS — CID 3695859

IUPAC1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2OS/c16-11-2-1-3-12(8-11)20-15(22)19-9-10-4-6-13(7-5-10)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyBNDSMTDMBQDNGM-UHFFFAOYSA-N
MW342.80 g/mol
LogP4.43
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (PubChem CID 3695859) has the molecular formula C15H13ClF2N2OS and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
PubChem CID3695859
Molecular FormulaC15H13ClF2N2OS
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2OS/c16-11-2-1-3-12(8-11)20-15(22)19-9-10-4-6-13(7-5-10)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyBNDSMTDMBQDNGM-UHFFFAOYSA-N
XLogP4.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 54.43
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-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]propanamide
CID 55364329
1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100639847
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 14774199
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea (CID 3695859) is 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is FC(F)Oc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
The InChIKey is BNDSMTDMBQDNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS/c16-11-2-1-3-12(8-11)20-15(22)19-9-10-4-6-13(7-5-10)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea?
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 342.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 3695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).