N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide

C12H18N4OS2 — CID 65216374

IUPACN-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide
SMILESNC(=S)C1(NC(=O)c2csnn2)CCCCCCC1
InChIInChI=1S/C12H18N4OS2/c13-11(18)12(6-4-2-1-3-5-7-12)14-10(17)9-8-19-16-15-9/h8H,1-7H2,(H2,13,18)(H,14,17)
InChIKeyFBTTTYFOLVMABQ-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.04
Rot. Bonds3

About N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide

N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide (PubChem CID 65216374) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide
PubChem CID65216374
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC NameN-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide
SMILESNC(=S)C1(NC(=O)c2csnn2)CCCCCCC1
InChIInChI=1S/C12H18N4OS2/c13-11(18)12(6-4-2-1-3-5-7-12)14-10(17)9-8-19-16-15-9/h8H,1-7H2,(H2,13,18)(H,14,17)
InChIKeyFBTTTYFOLVMABQ-UHFFFAOYSA-N
XLogP2.04
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide (CID 65216374) is N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide is NC(=S)C1(NC(=O)c2csnn2)CCCCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide?
The InChIKey is FBTTTYFOLVMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c13-11(18)12(6-4-2-1-3-5-7-12)14-10(17)9-8-19-16-15-9/h8H,1-7H2,(H2,13,18)(H,14,17).
What are the key properties of N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide?
N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide has a molecular weight of 298.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 65216374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).