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

C10H14F3N3OS — CID 87443677

IUPACN-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESO=C(NC(F)(F)F)C1CSCC#CCNCCN1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)16-9(17)8-7-18-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2,(H,16,17)
InChIKeyDKTCJMZXYAWAPN-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.08
Rot. Bonds1

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

N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (PubChem CID 87443677) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
PubChem CID87443677
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC NameN-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESO=C(NC(F)(F)F)C1CSCC#CCNCCN1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)16-9(17)8-7-18-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2,(H,16,17)
InChIKeyDKTCJMZXYAWAPN-UHFFFAOYSA-N
XLogP-0.08
TPSA53.16 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 ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The IUPAC name of N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (CID 87443677) is N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is O=C(NC(F)(F)F)C1CSCC#CCNCCN1.
What is the InChIKey of N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The InChIKey is DKTCJMZXYAWAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c11-10(12,13)16-9(17)8-7-18-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2,(H,16,17).
What are the key properties of N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide has a molecular weight of 281.30 g/mol, XLogP of -0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is sourced from PubChem (CID 87443677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).