3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium

C15H24F2N3OS+ — CID 8615116

IUPAC3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H23F2N3OS/c1-3-20(4-2)11-5-10-18-15(22)19-12-6-8-13(9-7-12)21-14(16)17/h6-9,14H,3-5,10-11H2,1-2H3,(H2,18,19,22)/p+1
InChIKeyKETOTORRDKNFAQ-UHFFFAOYSA-O
MW332.44 g/mol
LogP1.89
Rot. Bonds9

About 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium

3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium (PubChem CID 8615116) has the molecular formula C15H24F2N3OS+ and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
PubChem CID8615116
Molecular FormulaC15H24F2N3OS+
Molecular Weight332.44 g/mol
Exact Mass332.16
IUPAC Name3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H23F2N3OS/c1-3-20(4-2)11-5-10-18-15(22)19-12-6-8-13(9-7-12)21-14(16)17/h6-9,14H,3-5,10-11H2,1-2H3,(H2,18,19,22)/p+1
InChIKeyKETOTORRDKNFAQ-UHFFFAOYSA-O
XLogP1.89
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
CID 7775053
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium (CID 8615116) is 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium is CC[NH+](CC)CCCNC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium?
The InChIKey is KETOTORRDKNFAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23F2N3OS/c1-3-20(4-2)11-5-10-18-15(22)19-12-6-8-13(9-7-12)21-14(16)17/h6-9,14H,3-5,10-11H2,1-2H3,(H2,18,19,22)/p+1.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium?
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium has a molecular weight of 332.44 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium is sourced from PubChem (CID 8615116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).