N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide

C13H15N3OS — CID 67615993

IUPACN-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide
SMILESCC1(C)C=Cc2ccc(C(=O)N=C(N)N)cc2S1
InChIInChI=1S/C13H15N3OS/c1-13(2)6-5-8-3-4-9(7-10(8)18-13)11(17)16-12(14)15/h3-7H,1-2H3,(H4,14,15,16,17)
InChIKeyHQVHFWGPWFWAAM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.00
Rot. Bonds1

About N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide

N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide (PubChem CID 67615993) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide
PubChem CID67615993
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide
SMILESCC1(C)C=Cc2ccc(C(=O)N=C(N)N)cc2S1
InChIInChI=1S/C13H15N3OS/c1-13(2)6-5-8-3-4-9(7-10(8)18-13)11(17)16-12(14)15/h3-7H,1-2H3,(H4,14,15,16,17)
InChIKeyHQVHFWGPWFWAAM-UHFFFAOYSA-N
XLogP2.00
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide (CID 67615993) is N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide is CC1(C)C=Cc2ccc(C(=O)N=C(N)N)cc2S1.
What is the InChIKey of N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide?
The InChIKey is HQVHFWGPWFWAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-13(2)6-5-8-3-4-9(7-10(8)18-13)11(17)16-12(14)15/h3-7H,1-2H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide?
N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide is sourced from PubChem (CID 67615993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).