1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea

C23H31N3S — CID 4559464

IUPAC1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
InChIInChI=1S/C23H31N3S/c1-16-12-17(2)22(18(3)13-16)25-23(27)24-14-20-10-11-26(15-20)19(4)21-8-6-5-7-9-21/h5-9,12-13,19-20H,10-11,14-15H2,1-4H3,(H2,24,25,27)
InChIKeyAQNQKVLAOFOLOO-UHFFFAOYSA-N
MW381.59 g/mol
LogP4.98
Rot. Bonds5

About 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea

1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4559464) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4559464
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
InChIInChI=1S/C23H31N3S/c1-16-12-17(2)22(18(3)13-16)25-23(27)24-14-20-10-11-26(15-20)19(4)21-8-6-5-7-9-21/h5-9,12-13,19-20H,10-11,14-15H2,1-4H3,(H2,24,25,27)
InChIKeyAQNQKVLAOFOLOO-UHFFFAOYSA-N
XLogP4.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea (CID 4559464) is 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c(C)c1.
What is the InChIKey of 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is AQNQKVLAOFOLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-16-12-17(2)22(18(3)13-16)25-23(27)24-14-20-10-11-26(15-20)19(4)21-8-6-5-7-9-21/h5-9,12-13,19-20H,10-11,14-15H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 381.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4559464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).