N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide

C7H9N3OS — CID 87511554

IUPACN-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide
SMILESCN(CC#N)C(=O)N1C=CSC1
InChIInChI=1S/C7H9N3OS/c1-9(3-2-8)7(11)10-4-5-12-6-10/h4-5H,3,6H2,1H3
InChIKeyNOAVIAHTTPYEEE-UHFFFAOYSA-N
MW183.24 g/mol
LogP1.04
Rot. Bonds1

About N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide

N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide (PubChem CID 87511554) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide
PubChem CID87511554
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC NameN-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide
SMILESCN(CC#N)C(=O)N1C=CSC1
InChIInChI=1S/C7H9N3OS/c1-9(3-2-8)7(11)10-4-5-12-6-10/h4-5H,3,6H2,1H3
InChIKeyNOAVIAHTTPYEEE-UHFFFAOYSA-N
XLogP1.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide (CID 87511554) is N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide is CN(CC#N)C(=O)N1C=CSC1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide?
The InChIKey is NOAVIAHTTPYEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-9(3-2-8)7(11)10-4-5-12-6-10/h4-5H,3,6H2,1H3.
What are the key properties of N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide?
N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide has a molecular weight of 183.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-2H-1,3-thiazole-3-carboxamide is sourced from PubChem (CID 87511554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).