1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C21H24N4OS2 — CID 56554386

IUPAC1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(c1cccs1)C(C)(C)C
InChIInChI=1S/C21H24N4OS2/c1-14-13-15(28-20-22-10-6-11-23-20)8-9-16(14)24-19(26)25-18(21(2,3)4)17-7-5-12-27-17/h5-13,18H,1-4H3,(H2,24,25,26)
InChIKeyZSZLWJQPIUEVIQ-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.91
Rot. Bonds5

About 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554386) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554386
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(c1cccs1)C(C)(C)C
InChIInChI=1S/C21H24N4OS2/c1-14-13-15(28-20-22-10-6-11-23-20)8-9-16(14)24-19(26)25-18(21(2,3)4)17-7-5-12-27-17/h5-13,18H,1-4H3,(H2,24,25,26)
InChIKeyZSZLWJQPIUEVIQ-UHFFFAOYSA-N
XLogP5.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea 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-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554386) is 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)NC(c1cccs1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is ZSZLWJQPIUEVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-14-13-15(28-20-22-10-6-11-23-20)8-9-16(14)24-19(26)25-18(21(2,3)4)17-7-5-12-27-17/h5-13,18H,1-4H3,(H2,24,25,26).
What are the key properties of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 412.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).