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

C10H11N3OS2 — CID 70684341

IUPAC[(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(O)cc21
InChIInChI=1S/C10H11N3OS2/c11-10(15)13-12-8-3-4-16-9-2-1-6(14)5-7(8)9/h1-2,5,14H,3-4H2,(H3,11,13,15)/b12-8+
InChIKeyNVZXEUPHLYJKNF-XYOKQWHBSA-N
MW253.35 g/mol
LogP1.43
Rot. Bonds1

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

[(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70684341) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70684341
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name[(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(O)cc21
InChIInChI=1S/C10H11N3OS2/c11-10(15)13-12-8-3-4-16-9-2-1-6(14)5-7(8)9/h1-2,5,14H,3-4H2,(H3,11,13,15)/b12-8+
InChIKeyNVZXEUPHLYJKNF-XYOKQWHBSA-N
XLogP1.43
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.43
H-Bond Donors ≤ 53
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)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70684341) is [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCSc2ccc(O)cc21.
What is the InChIKey of [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is NVZXEUPHLYJKNF-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H11N3OS2/c11-10(15)13-12-8-3-4-16-9-2-1-6(14)5-7(8)9/h1-2,5,14H,3-4H2,(H3,11,13,15)/b12-8+.
What are the key properties of [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 253.35 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-hydroxy-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70684341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).