1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

C21H27N3OS — CID 3687662

IUPAC1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCOc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C21H27N3OS/c1-15-4-5-18(12-16(15)2)23-21(26)22-13-17-10-11-24(14-17)19-6-8-20(25-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyKLLVXCCQDRUQDF-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.12
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (PubChem CID 3687662) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
PubChem CID3687662
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCOc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C21H27N3OS/c1-15-4-5-18(12-16(15)2)23-21(26)22-13-17-10-11-24(14-17)19-6-8-20(25-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyKLLVXCCQDRUQDF-UHFFFAOYSA-N
XLogP4.12
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.12
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-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493146
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
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
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 110640542
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
3-(4-methoxyphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46402981

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (CID 3687662) is 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is COc1ccc(N2CCC(CNC(=S)Nc3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The InChIKey is KLLVXCCQDRUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15-4-5-18(12-16(15)2)23-21(26)22-13-17-10-11-24(14-17)19-6-8-20(25-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is sourced from PubChem (CID 3687662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).