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

C21H25F2N3OS2 — CID 41093039

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25F2N3OS2/c1-27-17-8-4-15(5-9-17)19(26-12-2-3-13-26)14-24-21(28)25-16-6-10-18(11-7-16)29-20(22)23/h4-11,19-20H,2-3,12-14H2,1H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyRWESMSWETBMWNG-IBGZPJMESA-N
MW437.58 g/mol
LogP5.13
Rot. Bonds8

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 41093039) has the molecular formula C21H25F2N3OS2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID41093039
Molecular FormulaC21H25F2N3OS2
Molecular Weight437.58 g/mol
Exact Mass437.14
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25F2N3OS2/c1-27-17-8-4-15(5-9-17)19(26-12-2-3-13-26)14-24-21(28)25-16-6-10-18(11-7-16)29-20(22)23/h4-11,19-20H,2-3,12-14H2,1H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyRWESMSWETBMWNG-IBGZPJMESA-N
XLogP5.13
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 24501862
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
CID 8683659
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-prop-2-enylthiourea
CID 51559955

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (CID 41093039) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is COc1ccc([C@H](CNC(=S)Nc2ccc(SC(F)F)cc2)N2CCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is RWESMSWETBMWNG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25F2N3OS2/c1-27-17-8-4-15(5-9-17)19(26-12-2-3-13-26)14-24-21(28)25-16-6-10-18(11-7-16)29-20(22)23/h4-11,19-20H,2-3,12-14H2,1H3,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 437.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 41093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).