3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide

C13H13ClN2OS — CID 43519561

IUPAC3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2cccc(CCl)c2)CCSC1
InChIInChI=1S/C13H13ClN2OS/c14-7-10-2-1-3-11(6-10)12(17)16-13(8-15)4-5-18-9-13/h1-3,6H,4-5,7,9H2,(H,16,17)
InChIKeyLSAVTXUADGUYDJ-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.55
Rot. Bonds3

About 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide

3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide (PubChem CID 43519561) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
PubChem CID43519561
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2cccc(CCl)c2)CCSC1
InChIInChI=1S/C13H13ClN2OS/c14-7-10-2-1-3-11(6-10)12(17)16-13(8-15)4-5-18-9-13/h1-3,6H,4-5,7,9H2,(H,16,17)
InChIKeyLSAVTXUADGUYDJ-UHFFFAOYSA-N
XLogP2.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 96521496
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
CID 51088989
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
CID 97015415
4-chloro-N-(3-cyanothiolan-3-yl)butanamide
CID 63309273
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95906114
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide (CID 43519561) is 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide is N#CC1(NC(=O)c2cccc(CCl)c2)CCSC1.
What is the InChIKey of 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide?
The InChIKey is LSAVTXUADGUYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-7-10-2-1-3-11(6-10)12(17)16-13(8-15)4-5-18-9-13/h1-3,6H,4-5,7,9H2,(H,16,17).
What are the key properties of 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide?
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide has a molecular weight of 280.78 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide is sourced from PubChem (CID 43519561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).