N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide

C13H18N4OS — CID 104670382

IUPACN-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC2(C(N)=S)CCCC2)c(C)nn1
InChIInChI=1S/C13H18N4OS/c1-8-7-10(9(2)17-16-8)11(18)15-13(12(14)19)5-3-4-6-13/h7H,3-6H2,1-2H3,(H2,14,19)(H,15,18)
InChIKeyCSQIDNPSGWPJSI-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.42
Rot. Bonds3

About N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide

N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 104670382) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
PubChem CID104670382
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC2(C(N)=S)CCCC2)c(C)nn1
InChIInChI=1S/C13H18N4OS/c1-8-7-10(9(2)17-16-8)11(18)15-13(12(14)19)5-3-4-6-13/h7H,3-6H2,1-2H3,(H2,14,19)(H,15,18)
InChIKeyCSQIDNPSGWPJSI-UHFFFAOYSA-N
XLogP1.42
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.42
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-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671945
N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672614
N-(1-carbamothioylcyclopentyl)-2,5-dimethylfuran-3-carboxamide
CID 61119528
N-(1-carbamothioylcyclooctyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801536
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
N-(1-carbamothioylcyclopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61120127
N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
CID 61119175
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
N-(1-carbamothioylcyclohexyl)-2,4,6-trimethylbenzamide
CID 61119533
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide (CID 104670382) is N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NC2(C(N)=S)CCCC2)c(C)nn1.
What is the InChIKey of N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is CSQIDNPSGWPJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8-7-10(9(2)17-16-8)11(18)15-13(12(14)19)5-3-4-6-13/h7H,3-6H2,1-2H3,(H2,14,19)(H,15,18).
What are the key properties of N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide?
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 104670382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).