1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea

C22H30N4OS — CID 25263992

IUPAC1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1cc(NC(=O)NCc2cccs2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C22H30N4OS/c1-16-13-18(24-22(27)23-14-20-6-4-12-28-20)7-8-21(16)25-11-9-19(15-25)26-10-3-5-17(26)2/h4,6-8,12-13,17,19H,3,5,9-11,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyCCDWSMJPLNHEDZ-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.44
Rot. Bonds5

About 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea

1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 25263992) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID25263992
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1cc(NC(=O)NCc2cccs2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C22H30N4OS/c1-16-13-18(24-22(27)23-14-20-6-4-12-28-20)7-8-21(16)25-11-9-19(15-25)26-10-3-5-17(26)2/h4,6-8,12-13,17,19H,3,5,9-11,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyCCDWSMJPLNHEDZ-UHFFFAOYSA-N
XLogP4.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea (CID 25263992) is 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea is Cc1cc(NC(=O)NCc2cccs2)ccc1N1CCC(N2CCCC2C)C1.
What is the InChIKey of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is CCDWSMJPLNHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-13-18(24-22(27)23-14-20-6-4-12-28-20)7-8-21(16)25-11-9-19(15-25)26-10-3-5-17(26)2/h4,6-8,12-13,17,19H,3,5,9-11,14-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 398.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 25263992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).