1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

C21H26ClN3OS — CID 60606653

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(CCN2CCSCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3OS/c1-16(18-4-6-19(22)7-5-18)23-21(26)24-20-8-2-17(3-9-20)10-11-25-12-14-27-15-13-25/h2-9,16H,10-15H2,1H3,(H2,23,24,26)
InChIKeyHOXKSKDFIQWZQQ-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.81
Rot. Bonds6

About 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (PubChem CID 60606653) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
PubChem CID60606653
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(CCN2CCSCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3OS/c1-16(18-4-6-19(22)7-5-18)23-21(26)24-20-8-2-17(3-9-20)10-11-25-12-14-27-15-13-25/h2-9,16H,10-15H2,1H3,(H2,23,24,26)
InChIKeyHOXKSKDFIQWZQQ-UHFFFAOYSA-N
XLogP4.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95304132
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
CID 119869844
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014
N-[1-oxo-1-[4-(2-thiomorpholin-4-ylethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 49058408
4-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109898
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868681
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-propylphenyl)urea
CID 112825000
1-(cyclohexylmethyl)-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606675

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (CID 60606653) is 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is CC(NC(=O)Nc1ccc(CCN2CCSCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The InChIKey is HOXKSKDFIQWZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-16(18-4-6-19(22)7-5-18)23-21(26)24-20-8-2-17(3-9-20)10-11-25-12-14-27-15-13-25/h2-9,16H,10-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea has a molecular weight of 403.98 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 60606653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).