[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium

C19H24F2N3OS+ — CID 8656066

IUPAC[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/p+1/t16-/m0/s1
InChIKeyMFYYFGBSRXYAGT-INIZCTEOSA-O
MW380.48 g/mol
LogP2.33
Rot. Bonds8

About [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium

[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium (PubChem CID 8656066) has the molecular formula C19H24F2N3OS+ and a molecular weight of 380.48 g/mol. Its IUPAC name is [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
PubChem CID8656066
Molecular FormulaC19H24F2N3OS+
Molecular Weight380.48 g/mol
Exact Mass380.16
IUPAC Name[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/p+1/t16-/m0/s1
InChIKeyMFYYFGBSRXYAGT-INIZCTEOSA-O
XLogP2.33
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.33
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

1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium (CID 8656066) is [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium is C[NH+](C)[C@H](CNC(=S)Nc1ccc(OC(F)F)cc1)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is MFYYFGBSRXYAGT-INIZCTEOSA-O. The full InChI is InChI=1S/C19H23F2N3OS/c1-24(2)16(12-14-6-4-3-5-7-14)13-22-19(26)23-15-8-10-17(11-9-15)25-18(20)21/h3-11,16,18H,12-13H2,1-2H3,(H2,22,23,26)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 380.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 8656066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).