[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea

C14H13N3S2 — CID 5404826

IUPAC[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea
SMILESC\1CSC2=C(/C1=N\NC(=S)N)C3=CC=CC=C3C=C2
InChIInChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18)/b16-11-
InChIKeyOIQDTDZIZWPLBP-WJDWOHSUSA-N
MW287.40 g/mol
LogP3.00
Rot. Bonds1

About [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea

[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea (PubChem CID 5404826) has the molecular formula C14H13N3S2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea
PubChem CID5404826
Molecular FormulaC14H13N3S2
Molecular Weight287.40 g/mol
Exact Mass287.06
IUPAC Name[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea
SMILESC\1CSC2=C(/C1=N\NC(=S)N)C3=CC=CC=C3C=C2
InChIInChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18)/b16-11-
InChIKeyOIQDTDZIZWPLBP-WJDWOHSUSA-N
XLogP3.00
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.00
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'}

Analyze [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
CID 70682253
[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70696892
[(E)-(6-ethyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70686501
[(E)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea
CID 5762376
[(E)-(6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70688598
8-Methylthiochroman-4-one thiosemicarbazone
CID 141536316
(2,3-Dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea
CID 773541
[(Z)-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-ylideneamino]urea
CID 5974828
3-Methyl-2,3-dihydrobenzo[f]thiochromen-1-imine
CID 89819326
[(3-Benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 141282510
(2,3,7,8,9,10-Hexahydrobenzo[f]thiochromen-1-ylideneamino)urea
CID 289124
(4-Naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea
CID 3737063

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea?
The IUPAC name of [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea (CID 5404826) is [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea?
The canonical SMILES for [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea is C\1CSC2=C(/C1=N\NC(=S)N)C3=CC=CC=C3C=C2.
What is the InChIKey of [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea?
The InChIKey is OIQDTDZIZWPLBP-WJDWOHSUSA-N. The full InChI is InChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18)/b16-11-.
What are the key properties of [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea?
[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea has a molecular weight of 287.40 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea is sourced from PubChem (CID 5404826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).