4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide

C12H15ClN2OS — CID 80584689

IUPAC4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCCS2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyKFMVQTGPUXRBET-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.55
Rot. Bonds3

About 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide

4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80584689) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80584689
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCCS2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyKFMVQTGPUXRBET-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.55
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-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
CID 80583719
4-chloro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 81233110
3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 81091777
2-(methylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586098
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
2-chloro-6-hydrazinyl-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80612695
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide (CID 80584689) is 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide is Nc1ccc(C(=O)NCC2CCCS2)cc1Cl.
What is the InChIKey of 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is KFMVQTGPUXRBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide?
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 270.78 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80584689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).