3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene

C15H15ClN2S — CID 143273491

IUPAC3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene
SMILESC=C.NC(=S)c1ccc(Cl)c(-c2ccc(N)cc2)c1
InChIInChI=1S/C13H11ClN2S.C2H4/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(15)5-2-8;1-2/h1-7H,15H2,(H2,16,17);1-2H2
InChIKeyRJYLTZGRZBZAPR-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.03
Rot. Bonds2

About 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene

3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene (PubChem CID 143273491) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene
PubChem CID143273491
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene
SMILESC=C.NC(=S)c1ccc(Cl)c(-c2ccc(N)cc2)c1
InChIInChI=1S/C13H11ClN2S.C2H4/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(15)5-2-8;1-2/h1-7H,15H2,(H2,16,17);1-2H2
InChIKeyRJYLTZGRZBZAPR-UHFFFAOYSA-N
XLogP4.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene?
The IUPAC name of 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene (CID 143273491) is 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene.
What is the SMILES notation for 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene?
The canonical SMILES for 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene is C=C.NC(=S)c1ccc(Cl)c(-c2ccc(N)cc2)c1.
What is the InChIKey of 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene?
The InChIKey is RJYLTZGRZBZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S.C2H4/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(15)5-2-8;1-2/h1-7H,15H2,(H2,16,17);1-2H2.
What are the key properties of 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene?
3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene has a molecular weight of 290.82 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-chlorobenzenecarbothioamide;ethene is sourced from PubChem (CID 143273491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).