[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea

C19H18BrN3O3S — CID 4967809

IUPAC[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCc1ccc2c(c1)OC(c1cc(Br)cc3c1OCOC3)CC2=NNC(N)=S
InChIInChI=1S/C19H18BrN3O3S/c1-10-2-3-13-15(22-23-19(21)27)7-17(26-16(13)4-10)14-6-12(20)5-11-8-24-9-25-18(11)14/h2-6,17H,7-9H2,1H3,(H3,21,23,27)
InChIKeyKRXQAUHVNXDCGI-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.69
Rot. Bonds2

About [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea

[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea (PubChem CID 4967809) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
PubChem CID4967809
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCc1ccc2c(c1)OC(c1cc(Br)cc3c1OCOC3)CC2=NNC(N)=S
InChIInChI=1S/C19H18BrN3O3S/c1-10-2-3-13-15(22-23-19(21)27)7-17(26-16(13)4-10)14-6-12(20)5-11-8-24-9-25-18(11)14/h2-6,17H,7-9H2,1H3,(H3,21,23,27)
InChIKeyKRXQAUHVNXDCGI-UHFFFAOYSA-N
XLogP3.69
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.69
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-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The IUPAC name of [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea (CID 4967809) is [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea is Cc1ccc2c(c1)OC(c1cc(Br)cc3c1OCOC3)CC2=NNC(N)=S.
What is the InChIKey of [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The InChIKey is KRXQAUHVNXDCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-10-2-3-13-15(22-23-19(21)27)7-17(26-16(13)4-10)14-6-12(20)5-11-8-24-9-25-18(11)14/h2-6,17H,7-9H2,1H3,(H3,21,23,27).
What are the key properties of [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea?
[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea has a molecular weight of 448.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 4967809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).