[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea

C11H10F3N3O2S2 — CID 70690664

IUPAC[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3O2S2/c12-11(13,14)6-1-2-9-7(5-6)8(16-17-10(15)20)3-4-21(9,18)19/h1-2,5H,3-4H2,(H3,15,17,20)/b16-8+
InChIKeyNVJNBEIYUZUTDT-LZYBPNLTSA-N
MW337.35 g/mol
LogP1.42
Rot. Bonds1

About [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea

[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea (PubChem CID 70690664) has the molecular formula C11H10F3N3O2S2 and a molecular weight of 337.35 g/mol. Its IUPAC name is [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
PubChem CID70690664
Molecular FormulaC11H10F3N3O2S2
Molecular Weight337.35 g/mol
Exact Mass337.02
IUPAC Name[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3O2S2/c12-11(13,14)6-1-2-9-7(5-6)8(16-17-10(15)20)3-4-21(9,18)19/h1-2,5H,3-4H2,(H3,15,17,20)/b16-8+
InChIKeyNVJNBEIYUZUTDT-LZYBPNLTSA-N
XLogP1.42
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The IUPAC name of [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea (CID 70690664) is [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea is NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
The InChIKey is NVJNBEIYUZUTDT-LZYBPNLTSA-N. The full InChI is InChI=1S/C11H10F3N3O2S2/c12-11(13,14)6-1-2-9-7(5-6)8(16-17-10(15)20)3-4-21(9,18)19/h1-2,5H,3-4H2,(H3,15,17,20)/b16-8+.
What are the key properties of [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea?
[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea has a molecular weight of 337.35 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 70690664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).