1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C22H30N4O2S — CID 56554413

IUPAC1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)CN1CCOC(CNC(=O)Nc2cccc(CSc3ccccn3)c2)C1
InChIInChI=1S/C22H30N4O2S/c1-17(2)14-26-10-11-28-20(15-26)13-24-22(27)25-19-7-5-6-18(12-19)16-29-21-8-3-4-9-23-21/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H2,24,25,27)
InChIKeyKMQXCRSGGUKVBY-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.85
Rot. Bonds8

About 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554413) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554413
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)CN1CCOC(CNC(=O)Nc2cccc(CSc3ccccn3)c2)C1
InChIInChI=1S/C22H30N4O2S/c1-17(2)14-26-10-11-28-20(15-26)13-24-22(27)25-19-7-5-6-18(12-19)16-29-21-8-3-4-9-23-21/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H2,24,25,27)
InChIKeyKMQXCRSGGUKVBY-UHFFFAOYSA-N
XLogP3.85
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]urea
CID 4798763
1-[3-(aminomethyl)phenyl]-3-[(4-ethylmorpholin-2-yl)methyl]urea
CID 114400875
1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94178633
N-[3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111368920
3-methyl-N-[3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111368962
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 7995361
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46427210
1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
CID 9283755
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 55535969
1-[(4-benzylmorpholin-2-yl)methyl]-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]urea
CID 60600735
1-[3-(1-aminoethyl)phenyl]-3-[(4-methylmorpholin-2-yl)methyl]urea
CID 79071437

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554413) is 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is CC(C)CN1CCOC(CNC(=O)Nc2cccc(CSc3ccccn3)c2)C1.
What is the InChIKey of 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is KMQXCRSGGUKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-17(2)14-26-10-11-28-20(15-26)13-24-22(27)25-19-7-5-6-18(12-19)16-29-21-8-3-4-9-23-21/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 414.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).