N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide

C14H18ClFN2OS — CID 61121564

IUPACN-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCCC(CC)(NC(=O)Cc1c(F)cccc1Cl)C(N)=S
InChIInChI=1S/C14H18ClFN2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyVMNYXVAZARZFKL-UHFFFAOYSA-N
MW316.83 g/mol
LogP2.98
Rot. Bonds6

About N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide

N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 61121564) has the molecular formula C14H18ClFN2OS and a molecular weight of 316.83 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID61121564
Molecular FormulaC14H18ClFN2OS
Molecular Weight316.83 g/mol
Exact Mass316.08
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCCC(CC)(NC(=O)Cc1c(F)cccc1Cl)C(N)=S
InChIInChI=1S/C14H18ClFN2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyVMNYXVAZARZFKL-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 977625
N-tert-butyl-2-(2-chloro-6-fluorophenyl)acetamide
CID 841915
US12098216, Example 27
CID 156467020
N-tert-butyl-2-(2-chlorophenyl)acetamide
CID 841916
N-tert-butyl-2-(4-chlorophenyl)acetamide
CID 4162717
2-(2-chloro-6-fluorophenyl)-N-ethylacetamide
CID 839120
N-(2-amino-2-oxoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
CID 2549240
2-(2-chloro-6-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
CID 17173773
2-(4-chloro-2-fluorophenyl)-N-(1,1-dimethylpropyl)acetamide
CID 56922709
2-(2-chloro-6-fluorophenyl)-N-(propan-2-yl)acetamide
CID 60634697
N-(1-amino-2-methylpropan-2-yl)-2-(4-chloro-3-fluoro-2-methylphenyl)acetamide
CID 67968201
N-(tert-butylcarbamothioyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 89224358

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide (CID 61121564) is N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide is CCC(CC)(NC(=O)Cc1c(F)cccc1Cl)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is VMNYXVAZARZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 316.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 61121564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).