N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide

C17H20ClNO2S — CID 3000936

IUPACN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)
InChIKeyCCAIDGVYLWQFSQ-UHFFFAOYSA-N
MW337.87 g/mol
LogP5.45
Rot. Bonds4

About N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide

N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide (PubChem CID 3000936) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide
PubChem CID3000936
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC NameN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)
InChIKeyCCAIDGVYLWQFSQ-UHFFFAOYSA-N
XLogP5.45
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide (CID 3000936) is N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide is Cc1occc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is CCAIDGVYLWQFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22).
What are the key properties of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide?
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 337.87 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).