1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C15H23N3OS2 — CID 8564807

IUPAC1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCSc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C15H23N3OS2/c1-21-14-5-3-13(4-6-14)17-15(20)16-7-2-8-18-9-11-19-12-10-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20)
InChIKeyRLWAUFQSDHIQFU-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.42
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8564807) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8564807
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCSc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C15H23N3OS2/c1-21-14-5-3-13(4-6-14)17-15(20)16-7-2-8-18-9-11-19-12-10-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20)
InChIKeyRLWAUFQSDHIQFU-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-(4-fluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669181
1-(3-anilinophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8679916
1-(3-morpholin-4-ylpropyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615388
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8617118
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 8564807) is 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is CSc1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is RLWAUFQSDHIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-21-14-5-3-13(4-6-14)17-15(20)16-7-2-8-18-9-11-19-12-10-18/h3-6H,2,7-12H2,1H3,(H2,16,17,20).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 325.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8564807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).