[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C10H9F2N3S2 — CID 70688597

IUPAC[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2N3S2/c11-6-3-5-8(14-15-10(13)16)1-2-17-9(5)4-7(6)12/h3-4H,1-2H2,(H3,13,15,16)/b14-8+
InChIKeyZZBPBPQRJFCQGP-RIYZIHGNSA-N
MW273.33 g/mol
LogP2.00
Rot. Bonds1

About [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70688597) has the molecular formula C10H9F2N3S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70688597
Molecular FormulaC10H9F2N3S2
Molecular Weight273.33 g/mol
Exact Mass273.02
IUPAC Name[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2N3S2/c11-6-3-5-8(14-15-10(13)16)1-2-17-9(5)4-7(6)12/h3-4H,1-2H2,(H3,13,15,16)/b14-8+
InChIKeyZZBPBPQRJFCQGP-RIYZIHGNSA-N
XLogP2.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.00
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

[(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)-[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
[(E)-(6,8-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70682252
[(E)-(6-ethyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70686501
[(E)-(6,7-difluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70694843
1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide
CID 25234551
2,3-dihydro-4H-thiochromen-4-one thiosemicarbazone 1,1-dioxide
CID 25234562
[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 57619789
[(E)-(6,8-difluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70682256

Frequently Asked Questions

What is the IUPAC name of [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70688597) is [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCSc2cc(F)c(F)cc21.
What is the InChIKey of [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is ZZBPBPQRJFCQGP-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H9F2N3S2/c11-6-3-5-8(14-15-10(13)16)1-2-17-9(5)4-7(6)12/h3-4H,1-2H2,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 273.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70688597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).