N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide

C16H17N5OS2 — CID 1002503

IUPACN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H17N5OS2/c1-21-12(7-8-18-21)14(22)19-16(23)20-15-11(9-17)10-5-3-2-4-6-13(10)24-15/h7-8H,2-6H2,1H3,(H2,19,20,22,23)
InChIKeyOCJSWRIVXRQFOB-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.75
Rot. Bonds2

About N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide

N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide (PubChem CID 1002503) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide
PubChem CID1002503
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC NameN-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H17N5OS2/c1-21-12(7-8-18-21)14(22)19-16(23)20-15-11(9-17)10-5-3-2-4-6-13(10)24-15/h7-8H,2-6H2,1H3,(H2,19,20,22,23)
InChIKeyOCJSWRIVXRQFOB-UHFFFAOYSA-N
XLogP2.75
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide (CID 1002503) is N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is OCJSWRIVXRQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-21-12(7-8-18-21)14(22)19-16(23)20-15-11(9-17)10-5-3-2-4-6-13(10)24-15/h7-8H,2-6H2,1H3,(H2,19,20,22,23).
What are the key properties of N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1002503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).