1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea

C20H23F2N3S2 — CID 8657168

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC[C@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C20H23F2N3S2/c21-19(22)27-17-10-8-16(9-11-17)24-20(26)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,(H2,23,24,26)/t18-/m1/s1
InChIKeySNBFFUAFTUZANL-GOSISDBHSA-N
MW407.56 g/mol
LogP5.12
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 8657168) has the molecular formula C20H23F2N3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID8657168
Molecular FormulaC20H23F2N3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC[C@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C20H23F2N3S2/c21-19(22)27-17-10-8-16(9-11-17)24-20(26)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,(H2,23,24,26)/t18-/m1/s1
InChIKeySNBFFUAFTUZANL-GOSISDBHSA-N
XLogP5.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.12
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-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657309
1-(4-ethylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657315
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea (CID 8657168) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea is FC(F)Sc1ccc(NC(=S)NC[C@H](c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is SNBFFUAFTUZANL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23F2N3S2/c21-19(22)27-17-10-8-16(9-11-17)24-20(26)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,(H2,23,24,26)/t18-/m1/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 407.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 8657168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).