1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea

C18H18Cl2N4O3S — CID 68639607

IUPAC1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
SMILESN#Cc1c(N2CCOCC2)sc(N(CCO)C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O3S/c19-11-1-2-12(14(20)9-11)15-13(10-21)16(23-4-7-27-8-5-23)28-17(15)24(3-6-25)18(22)26/h1-2,9,25H,3-8H2,(H2,22,26)
InChIKeyLDSMYZWDFSJBAG-UHFFFAOYSA-N
MW441.34 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea

1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea (PubChem CID 68639607) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
PubChem CID68639607
Molecular FormulaC18H18Cl2N4O3S
Molecular Weight441.34 g/mol
Exact Mass440.05
IUPAC Name1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
SMILESN#Cc1c(N2CCOCC2)sc(N(CCO)C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O3S/c19-11-1-2-12(14(20)9-11)15-13(10-21)16(23-4-7-27-8-5-23)28-17(15)24(3-6-25)18(22)26/h1-2,9,25H,3-8H2,(H2,22,26)
InChIKeyLDSMYZWDFSJBAG-UHFFFAOYSA-N
XLogP3.31
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 89121331
CID 89121331
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
4-(2,4-dichlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68529304
N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 59249988
4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
CID 143914710
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 143838353
4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
CID 90179240
3-(2,4-dichlorophenyl)-4-isocyano-N-(2-methoxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022909
3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022855
N-(2-aminoethyl)-4-cyano-3-(2,4-dichlorophenyl)-5-iodothiophene-2-carboxamide
CID 66855620

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea (CID 68639607) is 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea is N#Cc1c(N2CCOCC2)sc(N(CCO)C(N)=O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is LDSMYZWDFSJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S/c19-11-1-2-12(14(20)9-11)15-13(10-21)16(23-4-7-27-8-5-23)28-17(15)24(3-6-25)18(22)26/h1-2,9,25H,3-8H2,(H2,22,26).
What are the key properties of 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea?
1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 441.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 68639607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).