[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea

C11H10F3N3S2 — CID 70682253

IUPAC[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3S2/c12-11(13,14)6-1-2-9-7(5-6)8(3-4-19-9)16-17-10(15)18/h1-2,5H,3-4H2,(H3,15,17,18)/b16-8+
InChIKeyOUZYJMYBSUWEAD-LZYBPNLTSA-N
MW305.35 g/mol
LogP2.74
Rot. Bonds1

About [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea

[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea (PubChem CID 70682253) has the molecular formula C11H10F3N3S2 and a molecular weight of 305.35 g/mol. Its IUPAC name is [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
PubChem CID70682253
Molecular FormulaC11H10F3N3S2
Molecular Weight305.35 g/mol
Exact Mass305.03
IUPAC Name[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3S2/c12-11(13,14)6-1-2-9-7(5-6)8(3-4-19-9)16-17-10(15)18/h1-2,5H,3-4H2,(H3,15,17,18)/b16-8+
InChIKeyOUZYJMYBSUWEAD-LZYBPNLTSA-N
XLogP2.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The IUPAC name of [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea (CID 70682253) is [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea is NC(=S)N/N=C1\CCSc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The InChIKey is OUZYJMYBSUWEAD-LZYBPNLTSA-N. The full InChI is InChI=1S/C11H10F3N3S2/c12-11(13,14)6-1-2-9-7(5-6)8(3-4-19-9)16-17-10(15)18/h1-2,5H,3-4H2,(H3,15,17,18)/b16-8+.
What are the key properties of [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea has a molecular weight of 305.35 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 70682253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).