3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride

C19H25Cl2N3OS — CID 119869864

IUPAC3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1
InChIInChI=1S/C19H23N3OS.2ClH/c20-17-3-1-2-16(14-17)19(23)21-18-6-4-15(5-7-18)8-9-22-10-12-24-13-11-22;;/h1-7,14H,8-13,20H2,(H,21,23);2*1H
InChIKeyICROGEFSDKVZAW-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.96
Rot. Bonds5

About 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride

3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride (PubChem CID 119869864) has the molecular formula C19H25Cl2N3OS and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride
PubChem CID119869864
Molecular FormulaC19H25Cl2N3OS
Molecular Weight414.40 g/mol
Exact Mass413.11
IUPAC Name3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1
InChIInChI=1S/C19H23N3OS.2ClH/c20-17-3-1-2-16(14-17)19(23)21-18-6-4-15(5-7-18)8-9-22-10-12-24-13-11-22;;/h1-7,14H,8-13,20H2,(H,21,23);2*1H
InChIKeyICROGEFSDKVZAW-UHFFFAOYSA-N
XLogP3.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride (CID 119869864) is 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1.
What is the InChIKey of 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride?
The InChIKey is ICROGEFSDKVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.2ClH/c20-17-3-1-2-16(14-17)19(23)21-18-6-4-15(5-7-18)8-9-22-10-12-24-13-11-22;;/h1-7,14H,8-13,20H2,(H,21,23);2*1H.
What are the key properties of 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride?
3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride has a molecular weight of 414.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 119869864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).