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

C10H10FN3S2 — CID 2741205

IUPAC[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C10H10FN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15)
InChIKeyTYYKJAASQGXIHN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.86
Rot. Bonds1

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

[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 2741205) has the molecular formula C10H10FN3S2 and a molecular weight of 255.34 g/mol. Its IUPAC name is [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID2741205
Molecular FormulaC10H10FN3S2
Molecular Weight255.34 g/mol
Exact Mass255.03
IUPAC Name[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C10H10FN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15)
InChIKeyTYYKJAASQGXIHN-UHFFFAOYSA-N
XLogP1.86
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.86
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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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1-benzothiin-4-yliden)hydrazine-1-carbothioamide
CID 9580662
2-(6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiin-4-yliden)hydrazine-1-carbothioamide
CID 9580664
[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]urea
CID 9677217
[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 25234563
[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 9580655
[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
CID 70682253
[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70688597
[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
CID 70690664
[(E)-(6-bromo-8-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70692809
[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70696892
[(Z)-1-(4-phenylsulfanylphenyl)ethylideneamino]thiourea
CID 5935636
[(E)-(6,8-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70682252

Frequently Asked Questions

What is the IUPAC name of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 2741205) is [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)NN=C1CCSc2ccc(F)cc21.
What is the InChIKey of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is TYYKJAASQGXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15).
What are the key properties of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 255.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 2741205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).