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

C11H13N3O2S2 — CID 70690662

IUPAC[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCC1=CC\2=C(C=C1)S(=O)(=O)CC/C2=N\NC(=S)N
InChIInChI=1S/C11H13N3O2S2/c1-7-2-3-10-8(6-7)9(13-14-11(12)17)4-5-18(10,15)16/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyLKGIXZZBEOTOFW-UKTHLTGXSA-N
MW283.40 g/mol
LogP0.80
Rot. Bonds1

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

[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70690662) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.40 g/mol. Its IUPAC name is [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70690662
Molecular FormulaC11H13N3O2S2
Molecular Weight283.40 g/mol
Exact Mass283.04
IUPAC Name[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCC1=CC\2=C(C=C1)S(=O)(=O)CC/C2=N\NC(=S)N
InChIInChI=1S/C11H13N3O2S2/c1-7-2-3-10-8(6-7)9(13-14-11(12)17)4-5-18(10,15)16/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyLKGIXZZBEOTOFW-UKTHLTGXSA-N
XLogP0.80
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity467

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.80
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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Related Compounds

Subathizone
CID 6474578
[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]urea
CID 9677217
[(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70696892
1-[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-prop-2-enylthiourea
CID 5773959
[(E)-(6-ethyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70686501
[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690663
[(E)-(6,7-difluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70694843
[(Z)-(4-ethylsulfonylphenyl)methyleneamino]thiourea
CID 5354104
1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide
CID 25234551

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70690662) is [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is CC1=CC\2=C(C=C1)S(=O)(=O)CC/C2=N\NC(=S)N.
What is the InChIKey of [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is LKGIXZZBEOTOFW-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7-2-3-10-8(6-7)9(13-14-11(12)17)4-5-18(10,15)16/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-9+.
What are the key properties of [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 283.40 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70690662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).