2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid

C18H14F6N2O2S — CID 74594694

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O2S/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)25-16(29)26-14(15(27)28)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,27,28)(H2,25,26,29)
InChIKeyPLACJHWXHVDDDB-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.71
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid

2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid (PubChem CID 74594694) has the molecular formula C18H14F6N2O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
PubChem CID74594694
Molecular FormulaC18H14F6N2O2S
Molecular Weight436.38 g/mol
Exact Mass436.07
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O2S/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)25-16(29)26-14(15(27)28)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,27,28)(H2,25,26,29)
InChIKeyPLACJHWXHVDDDB-UHFFFAOYSA-N
XLogP4.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.71
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 102122767
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid (CID 74594694) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid?
The InChIKey is PLACJHWXHVDDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O2S/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)25-16(29)26-14(15(27)28)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,27,28)(H2,25,26,29).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid has a molecular weight of 436.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 74594694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).