2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide

C15H20F3N3OS — CID 162536692

IUPAC2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide
SMILESCC(C)[C@@H](CNC(=S)Nc1ccccc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H20F3N3OS/c1-10(2)12(21(3)13(22)15(16,17)18)9-19-14(23)20-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1
InChIKeyVQGDGRMBUKKZJZ-GFCCVEGCSA-N
MW347.41 g/mol
LogP3.02
Rot. Bonds5

About 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide

2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide (PubChem CID 162536692) has the molecular formula C15H20F3N3OS and a molecular weight of 347.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide
PubChem CID162536692
Molecular FormulaC15H20F3N3OS
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide
SMILESCC(C)[C@@H](CNC(=S)Nc1ccccc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H20F3N3OS/c1-10(2)12(21(3)13(22)15(16,17)18)9-19-14(23)20-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1
InChIKeyVQGDGRMBUKKZJZ-GFCCVEGCSA-N
XLogP3.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.02
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

1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
1-[2-tert-butyl-5-(dimethylamino)pentyl]-3-phenylthiourea
CID 11674177
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
CID 172846453
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
CID 15781131
N-(4-methoxyphenyl)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanamide
CID 10614448

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide (CID 162536692) is 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide is CC(C)[C@@H](CNC(=S)Nc1ccccc1)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide?
The InChIKey is VQGDGRMBUKKZJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F3N3OS/c1-10(2)12(21(3)13(22)15(16,17)18)9-19-14(23)20-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide?
2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide has a molecular weight of 347.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide is sourced from PubChem (CID 162536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).