N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide

C12H14N4O2S — CID 79500148

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCc1ccco1
InChIInChI=1S/C12H14N4O2S/c1-16-12(9(7-14-16)11(13)19)15-10(17)5-4-8-3-2-6-18-8/h2-3,6-7H,4-5H2,1H3,(H2,13,19)(H,15,17)
InChIKeyOFLDAZHTLXBIAB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.22
Rot. Bonds5

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide (PubChem CID 79500148) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide
PubChem CID79500148
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCc1ccco1
InChIInChI=1S/C12H14N4O2S/c1-16-12(9(7-14-16)11(13)19)15-10(17)5-4-8-3-2-6-18-8/h2-3,6-7H,4-5H2,1H3,(H2,13,19)(H,15,17)
InChIKeyOFLDAZHTLXBIAB-UHFFFAOYSA-N
XLogP1.22
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.22
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-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide (CID 79500148) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide is Cn1ncc(C(N)=S)c1NC(=O)CCc1ccco1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide?
The InChIKey is OFLDAZHTLXBIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-16-12(9(7-14-16)11(13)19)15-10(17)5-4-8-3-2-6-18-8/h2-3,6-7H,4-5H2,1H3,(H2,13,19)(H,15,17).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide has a molecular weight of 278.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide is sourced from PubChem (CID 79500148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).