4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline

C18H16Cl2N2S — CID 155530279

IUPAC4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESClc1ccc(NCc2ccc(CNc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H16Cl2N2S/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2
InChIKeyHKIWYTCUAOXINJ-UHFFFAOYSA-N
MW363.31 g/mol
LogP6.28
Rot. Bonds6

About 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline

4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155530279) has the molecular formula C18H16Cl2N2S and a molecular weight of 363.31 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155530279
Molecular FormulaC18H16Cl2N2S
Molecular Weight363.31 g/mol
Exact Mass362.04
IUPAC Name4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESClc1ccc(NCc2ccc(CNc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H16Cl2N2S/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2
InChIKeyHKIWYTCUAOXINJ-UHFFFAOYSA-N
XLogP6.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.31
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155530279) is 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline is Clc1ccc(NCc2ccc(CNc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is HKIWYTCUAOXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2S/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2.
What are the key properties of 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline?
4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 363.31 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).