1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

C22H29N3OS — CID 3688004

IUPAC1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCCc1cccc(C)c1NC(=S)NCC1CCN(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H29N3OS/c1-4-18-7-5-6-16(2)21(18)24-22(27)23-14-17-12-13-25(15-17)19-8-10-20(26-3)11-9-19/h5-11,17H,4,12-15H2,1-3H3,(H2,23,24,27)
InChIKeyMVYVMRUQTOULGH-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.38
Rot. Bonds6

About 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea

1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (PubChem CID 3688004) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
PubChem CID3688004
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
SMILESCCc1cccc(C)c1NC(=S)NCC1CCN(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H29N3OS/c1-4-18-7-5-6-16(2)21(18)24-22(27)23-14-17-12-13-25(15-17)19-8-10-20(26-3)11-9-19/h5-11,17H,4,12-15H2,1-3H3,(H2,23,24,27)
InChIKeyMVYVMRUQTOULGH-UHFFFAOYSA-N
XLogP4.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea (CID 3688004) is 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is CCc1cccc(C)c1NC(=S)NCC1CCN(c2ccc(OC)cc2)C1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
The InChIKey is MVYVMRUQTOULGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-4-18-7-5-6-16(2)21(18)24-22(27)23-14-17-12-13-25(15-17)19-8-10-20(26-3)11-9-19/h5-11,17H,4,12-15H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea?
1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea has a molecular weight of 383.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea is sourced from PubChem (CID 3688004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).