1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea

C17H20ClN3OS2 — CID 60612095

IUPAC1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C17H20ClN3OS2/c18-15-12-13(3-4-16(15)21-7-10-23-11-8-21)20-17(22)19-6-5-14-2-1-9-24-14/h1-4,9,12H,5-8,10-11H2,(H2,19,20,22)
InChIKeyFRVKXNWZQSSACQ-UHFFFAOYSA-N
MW381.95 g/mol
LogP4.32
Rot. Bonds5

About 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea

1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 60612095) has the molecular formula C17H20ClN3OS2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID60612095
Molecular FormulaC17H20ClN3OS2
Molecular Weight381.95 g/mol
Exact Mass381.07
IUPAC Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C17H20ClN3OS2/c18-15-12-13(3-4-16(15)21-7-10-23-11-8-21)20-17(22)19-6-5-14-2-1-9-24-14/h1-4,9,12H,5-8,10-11H2,(H2,19,20,22)
InChIKeyFRVKXNWZQSSACQ-UHFFFAOYSA-N
XLogP4.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
CID 60611816
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 60612019
2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61190854
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-N'-propan-2-yloxamide
CID 91641959

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea (CID 60612095) is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)Nc1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is FRVKXNWZQSSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS2/c18-15-12-13(3-4-16(15)21-7-10-23-11-8-21)20-17(22)19-6-5-14-2-1-9-24-14/h1-4,9,12H,5-8,10-11H2,(H2,19,20,22).
What are the key properties of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea?
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 381.95 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60612095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).