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

C17H19F2N3OS — CID 5018958

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H19F2N3OS/c1-22(2)14-7-5-13(6-8-14)21-17(24)20-11-12-3-9-15(10-4-12)23-16(18)19/h3-10,16H,11H2,1-2H3,(H2,20,21,24)
InChIKeyXKIPMENPAYHMHF-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.84
Rot. Bonds6

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 5018958) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID5018958
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H19F2N3OS/c1-22(2)14-7-5-13(6-8-14)21-17(24)20-11-12-3-9-15(10-4-12)23-16(18)19/h3-10,16H,11H2,1-2H3,(H2,20,21,24)
InChIKeyXKIPMENPAYHMHF-UHFFFAOYSA-N
XLogP3.84
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 14774199
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea (CID 5018958) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)NCc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is XKIPMENPAYHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-22(2)14-7-5-13(6-8-14)21-17(24)20-11-12-3-9-15(10-4-12)23-16(18)19/h3-10,16H,11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 351.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 5018958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).