1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea

C21H29N3O3S — CID 124878555

IUPAC1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea
SMILESCCCCOc1ccc(NC(=O)NC[C@@H](c2ccoc2)N2CCSCC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-2-3-11-27-19-6-4-18(5-7-19)23-21(25)22-15-20(17-8-12-26-16-17)24-9-13-28-14-10-24/h4-8,12,16,20H,2-3,9-11,13-15H2,1H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyZLMUYJZFSCUVKU-FQEVSTJZSA-N
MW403.55 g/mol
LogP4.37
Rot. Bonds9

About 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea

1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea (PubChem CID 124878555) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea
PubChem CID124878555
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea
SMILESCCCCOc1ccc(NC(=O)NC[C@@H](c2ccoc2)N2CCSCC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-2-3-11-27-19-6-4-18(5-7-19)23-21(25)22-15-20(17-8-12-26-16-17)24-9-13-28-14-10-24/h4-8,12,16,20H,2-3,9-11,13-15H2,1H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyZLMUYJZFSCUVKU-FQEVSTJZSA-N
XLogP4.37
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]acetamide
CID 124878348
N'-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-N-(2-methoxyethyl)oxamide
CID 124878570
(E)-3-(furan-3-yl)-N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]prop-2-enamide
CID 124760459
N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-3-methoxybenzamide
CID 124875456
N-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]furan-2-carboxamide
CID 124760075
N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-2-oxoimidazolidine-1-carboxamide
CID 124874264
N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]thiophene-3-carboxamide
CID 124874245
N-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 124760068
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]oxamide
CID 124873494
1-(4-butoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606344
3-(benzenesulfonyl)-N-[(2S)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]propanamide
CID 124727763
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 86898690

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea (CID 124878555) is 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea is CCCCOc1ccc(NC(=O)NC[C@@H](c2ccoc2)N2CCSCC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea?
The InChIKey is ZLMUYJZFSCUVKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-2-3-11-27-19-6-4-18(5-7-19)23-21(25)22-15-20(17-8-12-26-16-17)24-9-13-28-14-10-24/h4-8,12,16,20H,2-3,9-11,13-15H2,1H3,(H2,22,23,25)/t20-/m0/s1.
What are the key properties of 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea?
1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea has a molecular weight of 403.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]urea is sourced from PubChem (CID 124878555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).