2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

C10H14F3N3OS — CID 87443675

IUPAC2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESNC(=O)C1NCCNCC#CCSC1C(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)8-7(9(14)17)16-5-4-15-3-1-2-6-18-8/h7-8,15-16H,3-6H2,(H2,14,17)
InChIKeyXPGXZCLOWQLWIM-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.30
Rot. Bonds1

About 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (PubChem CID 87443675) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
PubChem CID87443675
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESNC(=O)C1NCCNCC#CCSC1C(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)8-7(9(14)17)16-5-4-15-3-1-2-6-18-8/h7-8,15-16H,3-6H2,(H2,14,17)
InChIKeyXPGXZCLOWQLWIM-UHFFFAOYSA-N
XLogP-0.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76892736
2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carbaldehyde
CID 87443113
2,2,2-Trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone
CID 87443114
2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
CID 87443130
N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 87443677
5-Oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 91339404
(2R)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 104906864
2-Methyl-5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
CID 145480664
2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide
CID 170770590
4-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 60997702
3-(2,2,2-Trifluoroethylamino)thiolane-3-carboxamide
CID 60998058
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61149234

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The IUPAC name of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (CID 87443675) is 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.
What is the SMILES notation for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The canonical SMILES for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is NC(=O)C1NCCNCC#CCSC1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The InChIKey is XPGXZCLOWQLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c11-10(12,13)8-7(9(14)17)16-5-4-15-3-1-2-6-18-8/h7-8,15-16H,3-6H2,(H2,14,17).
What are the key properties of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide has a molecular weight of 281.30 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is sourced from PubChem (CID 87443675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).