2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C15H14F3N5O2S3 — CID 25104099

IUPAC2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nccs1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S3/c16-15(17,18)9-3-1-2-4-10(9)20-13(26)23-22-12(25)8-27-7-11(24)21-14-19-5-6-28-14/h1-6H,7-8H2,(H,22,25)(H,19,21,24)(H2,20,23,26)
InChIKeyKMBSBMGNGUXVQF-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 25104099) has the molecular formula C15H14F3N5O2S3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID25104099
Molecular FormulaC15H14F3N5O2S3
Molecular Weight449.51 g/mol
Exact Mass449.03
IUPAC Name2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nccs1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S3/c16-15(17,18)9-3-1-2-4-10(9)20-13(26)23-22-12(25)8-27-7-11(24)21-14-19-5-6-28-14/h1-6H,7-8H2,(H,22,25)(H,19,21,24)(H2,20,23,26)
InChIKeyKMBSBMGNGUXVQF-UHFFFAOYSA-N
XLogP2.85
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103983
2-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103982
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(1,3-thiazol-2-yl)acetamide
CID 31700678
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 4611385
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17425103
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid
CID 94804434
N-(4-ethylphenyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetamide
CID 1412173

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 25104099) is 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSCC(=O)Nc1nccs1)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KMBSBMGNGUXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S3/c16-15(17,18)9-3-1-2-4-10(9)20-13(26)23-22-12(25)8-27-7-11(24)21-14-19-5-6-28-14/h1-6H,7-8H2,(H,22,25)(H,19,21,24)(H2,20,23,26).
What are the key properties of 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 25104099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).