1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea

C20H23F2N3OS — CID 8657164

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NC[C@@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C20H23F2N3OS/c21-19(22)26-17-10-8-16(9-11-17)24-20(27)23-14-18(25-12-4-5-13-25)15-6-2-1-3-7-15/h1-3,6-11,18-19H,4-5,12-14H2,(H2,23,24,27)/t18-/m0/s1
InChIKeyDYCFXZJKKZZFSM-SFHVURJKSA-N
MW391.49 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 8657164) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID8657164
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NC[C@@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C20H23F2N3OS/c21-19(22)26-17-10-8-16(9-11-17)24-20(27)23-14-18(25-12-4-5-13-25)15-6-2-1-3-7-15/h1-3,6-11,18-19H,4-5,12-14H2,(H2,23,24,27)/t18-/m0/s1
InChIKeyDYCFXZJKKZZFSM-SFHVURJKSA-N
XLogP4.41
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.41
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

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 55695296
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea (CID 8657164) is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea is FC(F)Oc1ccc(NC(=S)NC[C@@H](c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is DYCFXZJKKZZFSM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c21-19(22)26-17-10-8-16(9-11-17)24-20(27)23-14-18(25-12-4-5-13-25)15-6-2-1-3-7-15/h1-3,6-11,18-19H,4-5,12-14H2,(H2,23,24,27)/t18-/m0/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 391.49 g/mol, XLogP of 4.41, 7 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-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 8657164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).