(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide

C11H12N2O2S — CID 117043257

IUPAC(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
SMILESCN(C#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-13(8-12)10-4-5-11-9(7-10)3-2-6-16(11,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyJMMQKFFLEYJWLH-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.32
Rot. Bonds1

About (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide (PubChem CID 117043257) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
PubChem CID117043257
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
SMILESCN(C#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-13(8-12)10-4-5-11-9(7-10)3-2-6-16(11,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyJMMQKFFLEYJWLH-UHFFFAOYSA-N
XLogP1.32
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide (CID 117043257) is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide is CN(C#N)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide?
The InChIKey is JMMQKFFLEYJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-13(8-12)10-4-5-11-9(7-10)3-2-6-16(11,14)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide?
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide has a molecular weight of 236.30 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide is sourced from PubChem (CID 117043257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).