3-iminobenzo[f]chromene-2-carbothioamide

C14H10N2OS — CID 1210970

IUPAC3-iminobenzo[f]chromene-2-carbothioamide
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(N)=S
InChIInChI=1S/C14H10N2OS/c15-13-11(14(16)18)7-10-9-4-2-1-3-8(9)5-6-12(10)17-13/h1-7,15H,(H2,16,18)/b15-13-
InChIKeyQLPSUFKUPWGVHY-SQFISAMPSA-N
MW254.31 g/mol
LogP2.70
Rot. Bonds1

About 3-iminobenzo[f]chromene-2-carbothioamide

3-iminobenzo[f]chromene-2-carbothioamide (PubChem CID 1210970) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-iminobenzo[f]chromene-2-carbothioamide.

Molecular Properties

Compound Name3-iminobenzo[f]chromene-2-carbothioamide
PubChem CID1210970
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name3-iminobenzo[f]chromene-2-carbothioamide
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(N)=S
InChIInChI=1S/C14H10N2OS/c15-13-11(14(16)18)7-10-9-4-2-1-3-8(9)5-6-12(10)17-13/h1-7,15H,(H2,16,18)/b15-13-
InChIKeyQLPSUFKUPWGVHY-SQFISAMPSA-N
XLogP2.70
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminobenzo[f]chromene-2-carbothioamide?
The IUPAC name of 3-iminobenzo[f]chromene-2-carbothioamide (CID 1210970) is 3-iminobenzo[f]chromene-2-carbothioamide.
What is the SMILES notation for 3-iminobenzo[f]chromene-2-carbothioamide?
The canonical SMILES for 3-iminobenzo[f]chromene-2-carbothioamide is [H]/N=c1\oc2ccc3ccccc3c2cc1C(N)=S.
What is the InChIKey of 3-iminobenzo[f]chromene-2-carbothioamide?
The InChIKey is QLPSUFKUPWGVHY-SQFISAMPSA-N. The full InChI is InChI=1S/C14H10N2OS/c15-13-11(14(16)18)7-10-9-4-2-1-3-8(9)5-6-12(10)17-13/h1-7,15H,(H2,16,18)/b15-13-.
What are the key properties of 3-iminobenzo[f]chromene-2-carbothioamide?
3-iminobenzo[f]chromene-2-carbothioamide has a molecular weight of 254.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobenzo[f]chromene-2-carbothioamide is sourced from PubChem (CID 1210970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).