N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide

C15H24N4OS — CID 102801536

IUPACN-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C15H24N4OS/c1-11-12(10-19(2)18-11)13(20)17-15(14(16)21)8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyGQHJPSXAPMQKND-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.23
Rot. Bonds3

About N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide

N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102801536) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102801536
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC NameN-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C15H24N4OS/c1-11-12(10-19(2)18-11)13(20)17-15(14(16)21)8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyGQHJPSXAPMQKND-UHFFFAOYSA-N
XLogP2.23
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-carbamothioylcyclopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61120127
N-(1-carbamothioyl-4-methylcyclohexyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810478
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382
N-(1-carbamothioylcyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120336
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
CID 61119175
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
N-(1-carbamothioylcyclopentyl)-2,5-dimethylfuran-3-carboxamide
CID 61119528
N-(1-carbamothioylcyclohexyl)-2,4,6-trimethylbenzamide
CID 61119533
N-(2-amino-2-oxoethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103901265
N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide
CID 61119375

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide (CID 102801536) is N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is GQHJPSXAPMQKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-11-12(10-19(2)18-11)13(20)17-15(14(16)21)8-6-4-3-5-7-9-15/h10H,3-9H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102801536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).