1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

C16H19N3O4S — CID 5228168

IUPAC1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccco2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-20-13-7-11(8-14(21-2)15(13)22-3)9-18-19-16(24)17-10-12-5-4-6-23-12/h4-9H,10H2,1-3H3,(H2,17,19,24)
InChIKeyBBGXSCIKASXCPD-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.30
Rot. Bonds7

About 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 5228168) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID5228168
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccco2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-20-13-7-11(8-14(21-2)15(13)22-3)9-18-19-16(24)17-10-12-5-4-6-23-12/h4-9H,10H2,1-3H3,(H2,17,19,24)
InChIKeyBBGXSCIKASXCPD-UHFFFAOYSA-N
XLogP2.30
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 5228168) is 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(=S)NCc2ccco2)cc(OC)c1OC.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is BBGXSCIKASXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-20-13-7-11(8-14(21-2)15(13)22-3)9-18-19-16(24)17-10-12-5-4-6-23-12/h4-9H,10H2,1-3H3,(H2,17,19,24).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 349.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5228168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).