4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide

C18H20FN3OS — CID 100647093

IUPAC4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESC[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c1-12(13-4-8-15(19)9-5-13)20-18(24)21-16-10-6-14(7-11-16)17(23)22(2)3/h4-12H,1-3H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyMOVNGWGPKBZOEH-GFCCVEGCSA-N
MW345.44 g/mol
LogP3.58
Rot. Bonds4

About 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide

4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 100647093) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID100647093
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESC[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c1-12(13-4-8-15(19)9-5-13)20-18(24)21-16-10-6-14(7-11-16)17(23)22(2)3/h4-12H,1-3H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyMOVNGWGPKBZOEH-GFCCVEGCSA-N
XLogP3.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
N-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]phenyl]-2-methoxybenzamide
CID 20847106
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide (CID 100647093) is 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide is C[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is MOVNGWGPKBZOEH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-12(13-4-8-15(19)9-5-13)20-18(24)21-16-10-6-14(7-11-16)17(23)22(2)3/h4-12H,1-3H3,(H2,20,21,24)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide?
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 345.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 100647093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).