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

C17H20ClNOS2 — CID 3000896

IUPACN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H20ClNOS2/c1-11-13(7-8-22-11)16(21)19-12-5-6-14(18)15(9-12)20-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)
InChIKeyVMOHENJEUMJNLD-UHFFFAOYSA-N
MW353.94 g/mol
LogP5.92
Rot. Bonds4

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

N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide (PubChem CID 3000896) has the molecular formula C17H20ClNOS2 and a molecular weight of 353.94 g/mol. Its IUPAC name is N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
PubChem CID3000896
Molecular FormulaC17H20ClNOS2
Molecular Weight353.94 g/mol
Exact Mass353.07
IUPAC NameN-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H20ClNOS2/c1-11-13(7-8-22-11)16(21)19-12-5-6-14(18)15(9-12)20-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)
InChIKeyVMOHENJEUMJNLD-UHFFFAOYSA-N
XLogP5.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.94
LogP ≤ 55.92
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-methylthiophene-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide (CID 3000896) is N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide is Cc1sccc1C(=S)Nc1ccc(Cl)c(OCC(C)(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide?
The InChIKey is VMOHENJEUMJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS2/c1-11-13(7-8-22-11)16(21)19-12-5-6-14(18)15(9-12)20-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21).
What are the key properties of N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide?
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide has a molecular weight of 353.94 g/mol, XLogP of 5.92, 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-methylthiophene-3-carbothioamide is sourced from PubChem (CID 3000896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).