N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide

C16H19ClN2S2 — CID 5471262

IUPACN-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide
SMILESCCN(CC)Cc1ccc(C(=S)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H19ClN2S2/c1-3-19(4-2)11-14-9-10-15(21-14)16(20)18-13-7-5-12(17)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyNWZPZSSWIYOYPX-UHFFFAOYSA-N
MW338.93 g/mol
LogP5.03
Rot. Bonds6

About N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide

N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide (PubChem CID 5471262) has the molecular formula C16H19ClN2S2 and a molecular weight of 338.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide
PubChem CID5471262
Molecular FormulaC16H19ClN2S2
Molecular Weight338.93 g/mol
Exact Mass338.07
IUPAC NameN-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide
SMILESCCN(CC)Cc1ccc(C(=S)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H19ClN2S2/c1-3-19(4-2)11-14-9-10-15(21-14)16(20)18-13-7-5-12(17)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyNWZPZSSWIYOYPX-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.93
LogP ≤ 55.03
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-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide (CID 5471262) is N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide is CCN(CC)Cc1ccc(C(=S)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide?
The InChIKey is NWZPZSSWIYOYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S2/c1-3-19(4-2)11-14-9-10-15(21-14)16(20)18-13-7-5-12(17)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,18,20).
What are the key properties of N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide?
N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide has a molecular weight of 338.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(diethylaminomethyl)thiophene-2-carbothioamide is sourced from PubChem (CID 5471262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).