[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium

C18H22ClFN3S+ — CID 8678722

IUPAC[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc(F)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C18H21ClFN3S/c1-23(2)15(10-13-6-4-3-5-7-13)12-21-18(24)22-14-8-9-17(20)16(19)11-14/h3-9,11,15H,10,12H2,1-2H3,(H2,21,22,24)/p+1/t15-/m1/s1
InChIKeyNYRVTNQVLLDAMM-OAHLLOKOSA-O
MW366.91 g/mol
LogP2.52
Rot. Bonds6

About [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium

[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium (PubChem CID 8678722) has the molecular formula C18H22ClFN3S+ and a molecular weight of 366.91 g/mol. Its IUPAC name is [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
PubChem CID8678722
Molecular FormulaC18H22ClFN3S+
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc(F)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C18H21ClFN3S/c1-23(2)15(10-13-6-4-3-5-7-13)12-21-18(24)22-14-8-9-17(20)16(19)11-14/h3-9,11,15H,10,12H2,1-2H3,(H2,21,22,24)/p+1/t15-/m1/s1
InChIKeyNYRVTNQVLLDAMM-OAHLLOKOSA-O
XLogP2.52
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678651
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium (CID 8678722) is [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=S)Nc1ccc(F)c(Cl)c1)Cc1ccccc1.
What is the InChIKey of [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is NYRVTNQVLLDAMM-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H21ClFN3S/c1-23(2)15(10-13-6-4-3-5-7-13)12-21-18(24)22-14-8-9-17(20)16(19)11-14/h3-9,11,15H,10,12H2,1-2H3,(H2,21,22,24)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium?
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 366.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 8678722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).