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

C10H11N3O2S2 — CID 25234562

IUPAC[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H11N3O2S2/c11-10(16)13-12-8-5-6-17(14,15)9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,16)/b12-8+
InChIKeySMXAQFHHUSWQPE-XYOKQWHBSA-N
MW269.35 g/mol
LogP0.40
Rot. Bonds1

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

[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 25234562) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID25234562
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H11N3O2S2/c11-10(16)13-12-8-5-6-17(14,15)9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,16)/b12-8+
InChIKeySMXAQFHHUSWQPE-XYOKQWHBSA-N
XLogP0.40
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.40
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-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 25234562) is [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21.
What is the InChIKey of [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is SMXAQFHHUSWQPE-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c11-10(16)13-12-8-5-6-17(14,15)9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,16)/b12-8+.
What are the key properties of [(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 269.35 g/mol, XLogP of 0.40, 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-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 25234562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).