1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea

C18H28ClN3O2S — CID 60611816

IUPAC1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
SMILESCCCCOCCCNC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C18H28ClN3O2S/c1-2-3-10-24-11-4-7-20-18(23)21-15-5-6-17(16(19)14-15)22-8-12-25-13-9-22/h5-6,14H,2-4,7-13H2,1H3,(H2,20,21,23)
InChIKeyDIKLXFNKAVUWGX-UHFFFAOYSA-N
MW385.96 g/mol
LogP4.22
Rot. Bonds9

About 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea

1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea (PubChem CID 60611816) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
PubChem CID60611816
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
SMILESCCCCOCCCNC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C18H28ClN3O2S/c1-2-3-10-24-11-4-7-20-18(23)21-15-5-6-17(16(19)14-15)22-8-12-25-13-9-22/h5-6,14H,2-4,7-13H2,1H3,(H2,20,21,23)
InChIKeyDIKLXFNKAVUWGX-UHFFFAOYSA-N
XLogP4.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 60612019
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-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
5-(butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3631176
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-N'-propan-2-yloxamide
CID 91641959
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825525
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea (CID 60611816) is 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea is CCCCOCCCNC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is DIKLXFNKAVUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2S/c1-2-3-10-24-11-4-7-20-18(23)21-15-5-6-17(16(19)14-15)22-8-12-25-13-9-22/h5-6,14H,2-4,7-13H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea?
1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 385.96 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 60611816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).