[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea

C13H15N3OS — CID 4535555

IUPAC[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea
SMILESCc1cc2oc(C=NNC(N)=S)c(C)c2cc1C
InChIInChI=1S/C13H15N3OS/c1-7-4-10-9(3)12(6-15-16-13(14)18)17-11(10)5-8(7)2/h4-6H,1-3H3,(H3,14,16,18)
InChIKeySVUUZTXDQIZPKL-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.53
Rot. Bonds2

About [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea

[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea (PubChem CID 4535555) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea
PubChem CID4535555
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea
SMILESCc1cc2oc(C=NNC(N)=S)c(C)c2cc1C
InChIInChI=1S/C13H15N3OS/c1-7-4-10-9(3)12(6-15-16-13(14)18)17-11(10)5-8(7)2/h4-6H,1-3H3,(H3,14,16,18)
InChIKeySVUUZTXDQIZPKL-UHFFFAOYSA-N
XLogP2.53
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea?
The IUPAC name of [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea (CID 4535555) is [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea is Cc1cc2oc(C=NNC(N)=S)c(C)c2cc1C.
What is the InChIKey of [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea?
The InChIKey is SVUUZTXDQIZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-7-4-10-9(3)12(6-15-16-13(14)18)17-11(10)5-8(7)2/h4-6H,1-3H3,(H3,14,16,18).
What are the key properties of [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea?
[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea has a molecular weight of 261.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 4535555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).