1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea

C16H20N4OS — CID 51133261

IUPAC1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)NCCc1cccs1
InChIInChI=1S/C16H20N4OS/c1-16(2,3)20-11-12(10-17)9-14(20)19-15(21)18-7-6-13-5-4-8-22-13/h4-5,8-9,11H,6-7H2,1-3H3,(H2,18,19,21)
InChIKeyLDZKQKROBJLHOB-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds4

About 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea

1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 51133261) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID51133261
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)NCCc1cccs1
InChIInChI=1S/C16H20N4OS/c1-16(2,3)20-11-12(10-17)9-14(20)19-15(21)18-7-6-13-5-4-8-22-13/h4-5,8-9,11H,6-7H2,1-3H3,(H2,18,19,21)
InChIKeyLDZKQKROBJLHOB-UHFFFAOYSA-N
XLogP3.54
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-cyano-2-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60569654
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
(E)-3-(3-cyanophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 39931408
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)urea
CID 111440752
(2R)-2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 125142463
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
1-[2-(methoxymethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
CID 47034839
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218687

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea (CID 51133261) is 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea is CC(C)(C)n1cc(C#N)cc1NC(=O)NCCc1cccs1.
What is the InChIKey of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is LDZKQKROBJLHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-16(2,3)20-11-12(10-17)9-14(20)19-15(21)18-7-6-13-5-4-8-22-13/h4-5,8-9,11H,6-7H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea?
1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 316.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 51133261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).