1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea

C19H28F2N3OS2+ — CID 8683527

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCOCC3)CCCCC2)cc1
InChIInChI=1S/C19H27F2N3OS2/c20-17(21)27-16-6-4-15(5-7-16)23-18(26)22-14-19(8-2-1-3-9-19)24-10-12-25-13-11-24/h4-7,17H,1-3,8-14H2,(H2,22,23,26)/p+1
InChIKeyRPIPDQICEBMTRT-UHFFFAOYSA-O
MW416.58 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea (PubChem CID 8683527) has the molecular formula C19H28F2N3OS2+ and a molecular weight of 416.58 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea
PubChem CID8683527
Molecular FormulaC19H28F2N3OS2+
Molecular Weight416.58 g/mol
Exact Mass416.16
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCOCC3)CCCCC2)cc1
InChIInChI=1S/C19H27F2N3OS2/c20-17(21)27-16-6-4-15(5-7-16)23-18(26)22-14-19(8-2-1-3-9-19)24-10-12-25-13-11-24/h4-7,17H,1-3,8-14H2,(H2,22,23,26)/p+1
InChIKeyRPIPDQICEBMTRT-UHFFFAOYSA-O
XLogP2.91
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea
CID 7944814
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
2-(3,4-difluorophenyl)sulfanyl-N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]acetamide
CID 8926567
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 24574462

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea (CID 8683527) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea is FC(F)Sc1ccc(NC(=S)NCC2([NH+]3CCOCC3)CCCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea?
The InChIKey is RPIPDQICEBMTRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27F2N3OS2/c20-17(21)27-16-6-4-15(5-7-16)23-18(26)22-14-19(8-2-1-3-9-19)24-10-12-25-13-11-24/h4-7,17H,1-3,8-14H2,(H2,22,23,26)/p+1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea has a molecular weight of 416.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 8683527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).