[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea

C18H18ClN3O2S — CID 4072732

IUPAC[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea
SMILESCC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NNC(N)=S
InChIInChI=1S/C18H18ClN3O2S/c1-10(21-22-18(20)25)3-6-16-17(15-7-4-11(2)23-15)13-9-12(19)5-8-14(13)24-16/h4-5,7-9H,3,6H2,1-2H3,(H3,20,22,25)
InChIKeyZRLGHMFVEDCJIQ-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.80
Rot. Bonds5

About [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea

[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea (PubChem CID 4072732) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea
PubChem CID4072732
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea
SMILESCC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NNC(N)=S
InChIInChI=1S/C18H18ClN3O2S/c1-10(21-22-18(20)25)3-6-16-17(15-7-4-11(2)23-15)13-9-12(19)5-8-14(13)24-16/h4-5,7-9H,3,6H2,1-2H3,(H3,20,22,25)
InChIKeyZRLGHMFVEDCJIQ-UHFFFAOYSA-N
XLogP4.80
TPSA76.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea?
The IUPAC name of [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea (CID 4072732) is [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea.
What is the SMILES notation for [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea?
The canonical SMILES for [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea is CC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NNC(N)=S.
What is the InChIKey of [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea?
The InChIKey is ZRLGHMFVEDCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-10(21-22-18(20)25)3-6-16-17(15-7-4-11(2)23-15)13-9-12(19)5-8-14(13)24-16/h4-5,7-9H,3,6H2,1-2H3,(H3,20,22,25).
What are the key properties of [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea?
[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea has a molecular weight of 375.88 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]thiourea is sourced from PubChem (CID 4072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).