1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea

C19H23F2N3OS — CID 8656067

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
SMILESCN(C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/t16-/m0/s1
InChIKeyMFYYFGBSRXYAGT-INIZCTEOSA-N
MW379.48 g/mol
LogP3.75
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea (PubChem CID 8656067) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
PubChem CID8656067
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
SMILESCN(C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/t16-/m0/s1
InChIKeyMFYYFGBSRXYAGT-INIZCTEOSA-N
XLogP3.75
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678651
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea (CID 8656067) is 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea is CN(C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The InChIKey is MFYYFGBSRXYAGT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/t16-/m0/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea has a molecular weight of 379.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea is sourced from PubChem (CID 8656067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).