1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea

C23H29N3O2S — CID 86899655

IUPAC1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cc(C(=O)N2CCSCC2)ccc1C)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-4-23(3,19-8-6-5-7-9-19)25-22(28)24-20-16-18(11-10-17(20)2)21(27)26-12-14-29-15-13-26/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,28)
InChIKeyRJSJNBIPHSDFNN-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.63
Rot. Bonds5

About 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea

1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea (PubChem CID 86899655) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea
PubChem CID86899655
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cc(C(=O)N2CCSCC2)ccc1C)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-4-23(3,19-8-6-5-7-9-19)25-22(28)24-20-16-18(11-10-17(20)2)21(27)26-12-14-29-15-13-26/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,28)
InChIKeyRJSJNBIPHSDFNN-UHFFFAOYSA-N
XLogP4.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122079022
4-[2-methyl-5-(thiomorpholine-4-carbonyl)anilino]cyclohexane-1-carboxylic acid
CID 122029766
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62682843
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
CID 119418250
[2-(ethylamino)-4-pyridinyl]-thiomorpholin-4-ylmethanone
CID 55042424
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 71858060
N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 119310578
(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
2-(methylamino)-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]acetamide;hydrochloride
CID 119761416
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
N-[2-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 112820366

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The IUPAC name of 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea (CID 86899655) is 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1cc(C(=O)N2CCSCC2)ccc1C)c1ccccc1.
What is the InChIKey of 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The InChIKey is RJSJNBIPHSDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-23(3,19-8-6-5-7-9-19)25-22(28)24-20-16-18(11-10-17(20)2)21(27)26-12-14-29-15-13-26/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea has a molecular weight of 411.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea is sourced from PubChem (CID 86899655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).