4-amino-3,5-dichloro-N-(thian-3-yl)benzamide

C12H14Cl2N2OS — CID 115869160

IUPAC4-amino-3,5-dichloro-N-(thian-3-yl)benzamide
SMILESNc1c(Cl)cc(C(=O)NC2CCCSC2)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c13-9-4-7(5-10(14)11(9)15)12(17)16-8-2-1-3-18-6-8/h4-5,8H,1-3,6,15H2,(H,16,17)
InChIKeyMUWJSFKAFCQQRD-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.20
Rot. Bonds2

About 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide

4-amino-3,5-dichloro-N-(thian-3-yl)benzamide (PubChem CID 115869160) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-(thian-3-yl)benzamide
PubChem CID115869160
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name4-amino-3,5-dichloro-N-(thian-3-yl)benzamide
SMILESNc1c(Cl)cc(C(=O)NC2CCCSC2)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c13-9-4-7(5-10(14)11(9)15)12(17)16-8-2-1-3-18-6-8/h4-5,8H,1-3,6,15H2,(H,16,17)
InChIKeyMUWJSFKAFCQQRD-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
4-[(4-amino-3,5-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 82811425
3-amino-4,5-dichloro-N-cyclooctylbenzamide
CID 61090105
5-amino-2-chloro-N-(thiolan-3-yl)benzamide
CID 103062189
4-amino-3,5-dichloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 82833146
3-amino-5-methoxy-N-(thiolan-3-yl)benzamide
CID 103062202
2,5-dihydroxy-N-(thian-3-yl)benzamide
CID 107723796
4-amino-3,5-dichloro-N-(2-propan-2-ylcyclohexyl)benzamide
CID 82813808
2-amino-3-nitro-N-(thian-3-yl)benzamide
CID 115679278
6-amino-5-chloro-N-cyclooctylpyridine-3-carboxamide
CID 62152170
2-amino-6-chloro-N-(thiolan-3-yl)benzamide
CID 103062170
6-amino-3-chloro-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 103064660

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide (CID 115869160) is 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide is Nc1c(Cl)cc(C(=O)NC2CCCSC2)cc1Cl.
What is the InChIKey of 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide?
The InChIKey is MUWJSFKAFCQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c13-9-4-7(5-10(14)11(9)15)12(17)16-8-2-1-3-18-6-8/h4-5,8H,1-3,6,15H2,(H,16,17).
What are the key properties of 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide?
4-amino-3,5-dichloro-N-(thian-3-yl)benzamide has a molecular weight of 305.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-(thian-3-yl)benzamide is sourced from PubChem (CID 115869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).