1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea

C15H23N3OS2 — CID 2565406

IUPAC1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H23N3OS2/c1-21-12-2-7-16-15(20)17-13-3-5-14(6-4-13)18-8-10-19-11-9-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20)
InChIKeyKMOFYYZDUHATET-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.56
Rot. Bonds6

About 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea

1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea (PubChem CID 2565406) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea
PubChem CID2565406
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H23N3OS2/c1-21-12-2-7-16-15(20)17-13-3-5-14(6-4-13)18-8-10-19-11-9-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20)
InChIKeyKMOFYYZDUHATET-UHFFFAOYSA-N
XLogP2.56
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.56
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
N-phenylmorpholine-4-carbothioamide
CID 668271
1-Ethyl-3-(4-piperidin-1-ylphenyl)thiourea
CID 2377842
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
3-(2-Methoxyethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5176938
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-phenylthiourea
CID 4417939
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N,N-dimethyl-N'-(4-morpholinophenyl)thiourea
CID 2731347
N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide
CID 669699
1-(4-Fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 760234

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea (CID 2565406) is 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea is CSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea?
The InChIKey is KMOFYYZDUHATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-21-12-2-7-16-15(20)17-13-3-5-14(6-4-13)18-8-10-19-11-9-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea?
1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea has a molecular weight of 325.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea is sourced from PubChem (CID 2565406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).