S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate

C13H16N4OS — CID 143301434

IUPACS-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate
SMILESC=C/C=C(\C=C/C)c1cc(/C(=N/C)NSC=O)[nH]n1
InChIInChI=1S/C13H16N4OS/c1-4-6-10(7-5-2)11-8-12(16-15-11)13(14-3)17-19-9-18/h4-9H,1H2,2-3H3,(H,14,17)(H,15,16)/b7-5-,10-6+
InChIKeyUAUQNUBIUUENLE-ZPRNNRRZSA-N
MW276.37 g/mol
LogP2.36
Rot. Bonds6

About S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate

S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate (PubChem CID 143301434) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate.

Molecular Properties

Compound NameS-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate
PubChem CID143301434
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameS-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate
SMILESC=C/C=C(\C=C/C)c1cc(/C(=N/C)NSC=O)[nH]n1
InChIInChI=1S/C13H16N4OS/c1-4-6-10(7-5-2)11-8-12(16-15-11)13(14-3)17-19-9-18/h4-9H,1H2,2-3H3,(H,14,17)(H,15,16)/b7-5-,10-6+
InChIKeyUAUQNUBIUUENLE-ZPRNNRRZSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 143301116
CID 143301116
CID 143301138
CID 143301138
CID 143301318
CID 143301318
CID 143301319
CID 143301319

Frequently Asked Questions

What is the IUPAC name of S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate?
The IUPAC name of S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate (CID 143301434) is S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate.
What is the SMILES notation for S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate?
The canonical SMILES for S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate is C=C/C=C(\C=C/C)c1cc(/C(=N/C)NSC=O)[nH]n1.
What is the InChIKey of S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate?
The InChIKey is UAUQNUBIUUENLE-ZPRNNRRZSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-4-6-10(7-5-2)11-8-12(16-15-11)13(14-3)17-19-9-18/h4-9H,1H2,2-3H3,(H,14,17)(H,15,16)/b7-5-,10-6+.
What are the key properties of S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate?
S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate has a molecular weight of 276.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate is sourced from PubChem (CID 143301434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).