1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

C21H27N3S — CID 100724977

IUPAC1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C21H27N3S/c1-15-6-11-20(16(2)14-15)23-21(25)22-17(3)18-7-9-19(10-8-18)24-12-4-5-13-24/h6-11,14,17H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyQXZPWTIZJJDJSE-QGZVFWFLSA-N
MW353.54 g/mol
LogP4.95
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100724977) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID100724977
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C21H27N3S/c1-15-6-11-20(16(2)14-15)23-21(25)22-17(3)18-7-9-19(10-8-18)24-12-4-5-13-24/h6-11,14,17H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyQXZPWTIZJJDJSE-QGZVFWFLSA-N
XLogP4.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-(2,4-dimethylphenyl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133154810
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824
1-(4-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716083
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 100724977) is 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is QXZPWTIZJJDJSE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3S/c1-15-6-11-20(16(2)14-15)23-21(25)22-17(3)18-7-9-19(10-8-18)24-12-4-5-13-24/h6-11,14,17H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100724977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).