3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea

C16H22N4OS — CID 94030945

IUPAC3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](c1cccs1)N(C)C(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C16H22N4OS/c1-12(14-6-5-9-22-14)20(4)16(21)18-11-13-7-8-17-15(10-13)19(2)3/h5-10,12H,11H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyZEOQMZVIDAFWDH-LBPRGKRZSA-N
MW318.45 g/mol
LogP3.11
Rot. Bonds5

About 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea

3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea (PubChem CID 94030945) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
PubChem CID94030945
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](c1cccs1)N(C)C(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C16H22N4OS/c1-12(14-6-5-9-22-14)20(4)16(21)18-11-13-7-8-17-15(10-13)19(2)3/h5-10,12H,11H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyZEOQMZVIDAFWDH-LBPRGKRZSA-N
XLogP3.11
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 30886324
3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 30886325
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 62281991
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 51074800
1-methyl-3-[2-(pyrimidin-2-ylamino)ethyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 94124053
4-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 54980987
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
3-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 111459238
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
4-amino-N-methyl-N-(1-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 55041564
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94029328
1-methyl-3-(3-pyrazol-1-ylpropyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030702

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea (CID 94030945) is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea is C[C@@H](c1cccs1)N(C)C(=O)NCc1ccnc(N(C)C)c1.
What is the InChIKey of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea?
The InChIKey is ZEOQMZVIDAFWDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(14-6-5-9-22-14)20(4)16(21)18-11-13-7-8-17-15(10-13)19(2)3/h5-10,12H,11H2,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea?
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea has a molecular weight of 318.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).