1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

C20H24ClN3OS — CID 3493146

IUPAC1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCOc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-14-3-4-16(11-19(14)21)23-20(26)22-12-15-9-10-24(13-15)17-5-7-18(25-2)8-6-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,22,23,26)
InChIKeyZZVXETYRUVLUPI-UHFFFAOYSA-N
MW389.95 g/mol
LogP4.47
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (PubChem CID 3493146) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
PubChem CID3493146
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCOc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-14-3-4-16(11-19(14)21)23-20(26)22-12-15-9-10-24(13-15)17-5-7-18(25-2)8-6-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,22,23,26)
InChIKeyZZVXETYRUVLUPI-UHFFFAOYSA-N
XLogP4.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3687662
1-(2,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493143
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268579
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749129
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 110640542

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (CID 3493146) is 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is COc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(Cl)c3)C2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The InChIKey is ZZVXETYRUVLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3OS/c1-14-3-4-16(11-19(14)21)23-20(26)22-12-15-9-10-24(13-15)17-5-7-18(25-2)8-6-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea has a molecular weight of 389.95 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is sourced from PubChem (CID 3493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).