N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide

C17H18ClNO2S — CID 57139321

IUPACN-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
SMILESCC=C(CC)Oc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-4-13(5-2)21-16-10-12(6-7-15(16)18)19-17(22)14-8-9-20-11(14)3/h4,6-10H,5H2,1-3H3,(H,19,22)
InChIKeyGXGDPZXWCVMIMY-UHFFFAOYSA-N
MW335.86 g/mol
LogP5.72
Rot. Bonds5

About N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide

N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide (PubChem CID 57139321) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
PubChem CID57139321
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC NameN-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
SMILESCC=C(CC)Oc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-4-13(5-2)21-16-10-12(6-7-15(16)18)19-17(22)14-8-9-20-11(14)3/h4,6-10H,5H2,1-3H3,(H,19,22)
InChIKeyGXGDPZXWCVMIMY-UHFFFAOYSA-N
XLogP5.72
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.86
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide?
The IUPAC name of N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide (CID 57139321) is N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide is CC=C(CC)Oc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide?
The InChIKey is GXGDPZXWCVMIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-4-13(5-2)21-16-10-12(6-7-15(16)18)19-17(22)14-8-9-20-11(14)3/h4,6-10H,5H2,1-3H3,(H,19,22).
What are the key properties of N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide?
N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide has a molecular weight of 335.86 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 57139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).