1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

C16H23F2N3OS2 — CID 4854328

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)Nc1ccc(SC(F)F)cc1)N1CCOCC1
InChIInChI=1S/C16H23F2N3OS2/c1-16(2,21-7-9-22-10-8-21)11-19-15(23)20-12-3-5-13(6-4-12)24-14(17)18/h3-6,14H,7-11H2,1-2H3,(H2,19,20,23)
InChIKeyUWDPUKZBOYCFIF-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (PubChem CID 4854328) has the molecular formula C16H23F2N3OS2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
PubChem CID4854328
Molecular FormulaC16H23F2N3OS2
Molecular Weight375.51 g/mol
Exact Mass375.13
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)Nc1ccc(SC(F)F)cc1)N1CCOCC1
InChIInChI=1S/C16H23F2N3OS2/c1-16(2,21-7-9-22-10-8-21)11-19-15(23)20-12-3-5-13(6-4-12)24-14(17)18/h3-6,14H,7-11H2,1-2H3,(H2,19,20,23)
InChIKeyUWDPUKZBOYCFIF-UHFFFAOYSA-N
XLogP3.40
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-phenylthiourea
CID 4417939
1-(4-Fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 760234
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 3913511
1-(4-Fluorophenyl)-3-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)thiourea
CID 16195014
1-(2-Morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 2387848
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
CID 2478497
1-(3-Methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 2565406
1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-phenylthiourea
CID 16195002

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (CID 4854328) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is CC(C)(CNC(=S)Nc1ccc(SC(F)F)cc1)N1CCOCC1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The InChIKey is UWDPUKZBOYCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3OS2/c1-16(2,21-7-9-22-10-8-21)11-19-15(23)20-12-3-5-13(6-4-12)24-14(17)18/h3-6,14H,7-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea has a molecular weight of 375.51 g/mol, XLogP of 3.40, 6 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-(2-methyl-2-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4854328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).