1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea

C15H21F2N3OS2 — CID 2373595

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C15H21F2N3OS2/c16-14(17)23-13-4-2-12(3-5-13)19-15(22)18-6-1-7-20-8-10-21-11-9-20/h2-5,14H,1,6-11H2,(H2,18,19,22)
InChIKeyKDSVECDDTOVBTH-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.01
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2373595) has the molecular formula C15H21F2N3OS2 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2373595
Molecular FormulaC15H21F2N3OS2
Molecular Weight361.48 g/mol
Exact Mass361.11
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C15H21F2N3OS2/c16-14(17)23-13-4-2-12(3-5-13)19-15(22)18-6-1-7-20-8-10-21-11-9-20/h2-5,14H,1,6-11H2,(H2,18,19,22)
InChIKeyKDSVECDDTOVBTH-UHFFFAOYSA-N
XLogP3.01
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.01
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-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
N-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylpropanamide
CID 136580272
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-(4-fluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669181
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
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-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 2373595) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea is FC(F)Sc1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is KDSVECDDTOVBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3OS2/c16-14(17)23-13-4-2-12(3-5-13)19-15(22)18-6-1-7-20-8-10-21-11-9-20/h2-5,14H,1,6-11H2,(H2,18,19,22).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 361.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2373595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).