2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide

C21H20Cl2N2S2 — CID 71658479

IUPAC2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide
SMILESCC(C)(C)NC(=S)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2S2/c1-21(2,3)25-20(26)17-16(12-4-8-14(22)9-5-12)18(27-19(17)24)13-6-10-15(23)11-7-13/h4-11H,24H2,1-3H3,(H,25,26)
InChIKeyGBDCDHDVFPBJND-UHFFFAOYSA-N
MW435.45 g/mol
LogP7.03
Rot. Bonds3

About 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide

2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide (PubChem CID 71658479) has the molecular formula C21H20Cl2N2S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide.

Molecular Properties

Compound Name2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide
PubChem CID71658479
Molecular FormulaC21H20Cl2N2S2
Molecular Weight435.45 g/mol
Exact Mass434.04
IUPAC Name2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide
SMILESCC(C)(C)NC(=S)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2S2/c1-21(2,3)25-20(26)17-16(12-4-8-14(22)9-5-12)18(27-19(17)24)13-6-10-15(23)11-7-13/h4-11H,24H2,1-3H3,(H,25,26)
InChIKeyGBDCDHDVFPBJND-UHFFFAOYSA-N
XLogP7.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 57.03
H-Bond Donors ≤ 52
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 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide?
The IUPAC name of 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide (CID 71658479) is 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide.
What is the SMILES notation for 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide?
The canonical SMILES for 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide is CC(C)(C)NC(=S)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide?
The InChIKey is GBDCDHDVFPBJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2S2/c1-21(2,3)25-20(26)17-16(12-4-8-14(22)9-5-12)18(27-19(17)24)13-6-10-15(23)11-7-13/h4-11H,24H2,1-3H3,(H,25,26).
What are the key properties of 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide?
2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide has a molecular weight of 435.45 g/mol, XLogP of 7.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-tert-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carbothioamide is sourced from PubChem (CID 71658479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).