1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea

C17H22ClN5OS — CID 60612019

IUPAC1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C17H22ClN5OS/c18-15-12-14(2-3-16(15)23-8-10-25-11-9-23)21-17(24)20-4-1-6-22-7-5-19-13-22/h2-3,5,7,12-13H,1,4,6,8-11H2,(H2,20,21,24)
InChIKeyJGOMEKZDVYRIOK-UHFFFAOYSA-N
MW379.92 g/mol
LogP3.30
Rot. Bonds6

About 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea

1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 60612019) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID60612019
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C17H22ClN5OS/c18-15-12-14(2-3-16(15)23-8-10-25-11-9-23)21-17(24)20-4-1-6-22-7-5-19-13-22/h2-3,5,7,12-13H,1,4,6,8-11H2,(H2,20,21,24)
InChIKeyJGOMEKZDVYRIOK-UHFFFAOYSA-N
XLogP3.30
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
CID 60611816
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 72907827
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60612095
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
N-(3,4-dichlorophenyl)-2-(3-imidazol-1-ylpropylamino)acetamide
CID 17066764
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
1-(3-imidazol-1-ylpropyl)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 60545929
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 75374612
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea (CID 60612019) is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)Nc1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is JGOMEKZDVYRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c18-15-12-14(2-3-16(15)23-8-10-25-11-9-23)21-17(24)20-4-1-6-22-7-5-19-13-22/h2-3,5,7,12-13H,1,4,6,8-11H2,(H2,20,21,24).
What are the key properties of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 379.92 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 60612019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).