[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea

C19H19N3O3S — CID 3733283

IUPAC[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCc1ccc2c(c1)OC(c1ccc3c(c1)OCCO3)CC2=NNC(N)=S
InChIInChI=1S/C19H19N3O3S/c1-11-2-4-13-14(21-22-19(20)26)10-16(25-17(13)8-11)12-3-5-15-18(9-12)24-7-6-23-15/h2-5,8-9,16H,6-7,10H2,1H3,(H3,20,22,26)
InChIKeyPAGMUEHODCJALR-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.83
Rot. Bonds2

About [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea

[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea (PubChem CID 3733283) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
PubChem CID3733283
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCc1ccc2c(c1)OC(c1ccc3c(c1)OCCO3)CC2=NNC(N)=S
InChIInChI=1S/C19H19N3O3S/c1-11-2-4-13-14(21-22-19(20)26)10-16(25-17(13)8-11)12-3-5-15-18(9-12)24-7-6-23-15/h2-5,8-9,16H,6-7,10H2,1H3,(H3,20,22,26)
InChIKeyPAGMUEHODCJALR-UHFFFAOYSA-N
XLogP2.83
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The IUPAC name of [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea (CID 3733283) is [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea is Cc1ccc2c(c1)OC(c1ccc3c(c1)OCCO3)CC2=NNC(N)=S.
What is the InChIKey of [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The InChIKey is PAGMUEHODCJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-2-4-13-14(21-22-19(20)26)10-16(25-17(13)8-11)12-3-5-15-18(9-12)24-7-6-23-15/h2-5,8-9,16H,6-7,10H2,1H3,(H3,20,22,26).
What are the key properties of [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea has a molecular weight of 369.45 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 3733283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).