1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide

C10H11N3S2 — CID 25234551

IUPAC[(E)-2,3-dihydrothiochromen-4-ylideneamino]thiourea
SMILESC\1CSC2=CC=CC=C2/C1=N/NC(=S)N
InChIInChI=1S/C10H11N3S2/c11-10(14)13-12-8-5-6-15-9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,14)/b12-8+
InChIKeyUMORXWFPKPBKHD-XYOKQWHBSA-N
MW237.30 g/mol
LogP1.70
Rot. Bonds1

About 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide

1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide (PubChem CID 25234551) has the molecular formula C10H11N3S2 and a molecular weight of 237.30 g/mol. Its IUPAC name is [(E)-2,3-dihydrothiochromen-4-ylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide
PubChem CID25234551
Molecular FormulaC10H11N3S2
Molecular Weight237.30 g/mol
Exact Mass237.04
IUPAC Name[(E)-2,3-dihydrothiochromen-4-ylideneamino]thiourea
SMILESC\1CSC2=CC=CC=C2/C1=N/NC(=S)N
InChIInChI=1S/C10H11N3S2/c11-10(14)13-12-8-5-6-15-9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,14)/b12-8+
InChIKeyUMORXWFPKPBKHD-XYOKQWHBSA-N
XLogP1.70
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity278

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.70
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-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-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
[(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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide?
The IUPAC name of 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide (CID 25234551) is [(E)-2,3-dihydrothiochromen-4-ylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide?
The canonical SMILES for 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide is C\1CSC2=CC=CC=C2/C1=N/NC(=S)N.
What is the InChIKey of 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide?
The InChIKey is UMORXWFPKPBKHD-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H11N3S2/c11-10(14)13-12-8-5-6-15-9-4-2-1-3-7(8)9/h1-4H,5-6H2,(H3,11,13,14)/b12-8+.
What are the key properties of 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide?
1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide has a molecular weight of 237.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide is sourced from PubChem (CID 25234551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).