2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium

C14H22F2N3OS+ — CID 8619731

IUPAC2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H21F2N3OS/c1-3-19(4-2)10-9-17-14(21)18-11-5-7-12(8-6-11)20-13(15)16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,21)/p+1
InChIKeyBXRYQASUNGOAGU-UHFFFAOYSA-O
MW318.41 g/mol
LogP1.50
Rot. Bonds8

About 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium

2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium (PubChem CID 8619731) has the molecular formula C14H22F2N3OS+ and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
PubChem CID8619731
Molecular FormulaC14H22F2N3OS+
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H21F2N3OS/c1-3-19(4-2)10-9-17-14(21)18-11-5-7-12(8-6-11)20-13(15)16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,21)/p+1
InChIKeyBXRYQASUNGOAGU-UHFFFAOYSA-O
XLogP1.50
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
[(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-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
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
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium (CID 8619731) is 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium?
The InChIKey is BXRYQASUNGOAGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F2N3OS/c1-3-19(4-2)10-9-17-14(21)18-11-5-7-12(8-6-11)20-13(15)16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,21)/p+1.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium?
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium has a molecular weight of 318.41 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium is sourced from PubChem (CID 8619731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).