4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide

C9H14N6S2 — CID 15048458

IUPAC4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide
SMILESC/C(=N\NC(N)=S)c1c(C)nn(C(N)=S)c1C
InChIInChI=1S/C9H14N6S2/c1-4(12-13-8(10)16)7-5(2)14-15(6(7)3)9(11)17/h1-3H3,(H2,11,17)(H3,10,13,16)/b12-4+
InChIKeyFKPXDZYBBKJEAI-UUILKARUSA-N
MW270.39 g/mol
LogP0.15
Rot. Bonds2

About 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide

4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide (PubChem CID 15048458) has the molecular formula C9H14N6S2 and a molecular weight of 270.39 g/mol. Its IUPAC name is 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide
PubChem CID15048458
Molecular FormulaC9H14N6S2
Molecular Weight270.39 g/mol
Exact Mass270.07
IUPAC Name4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide
SMILESC/C(=N\NC(N)=S)c1c(C)nn(C(N)=S)c1C
InChIInChI=1S/C9H14N6S2/c1-4(12-13-8(10)16)7-5(2)14-15(6(7)3)9(11)17/h1-3H3,(H2,11,17)(H3,10,13,16)/b12-4+
InChIKeyFKPXDZYBBKJEAI-UUILKARUSA-N
XLogP0.15
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide?
The IUPAC name of 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide (CID 15048458) is 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide?
The canonical SMILES for 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide is C/C(=N\NC(N)=S)c1c(C)nn(C(N)=S)c1C.
What is the InChIKey of 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide?
The InChIKey is FKPXDZYBBKJEAI-UUILKARUSA-N. The full InChI is InChI=1S/C9H14N6S2/c1-4(12-13-8(10)16)7-5(2)14-15(6(7)3)9(11)17/h1-3H3,(H2,11,17)(H3,10,13,16)/b12-4+.
What are the key properties of 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide?
4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide has a molecular weight of 270.39 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3,5-dimethylpyrazole-1-carbothioamide is sourced from PubChem (CID 15048458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).