2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide

C14H16ClN3OS — CID 79133889

IUPAC2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CSc1cc(N)ccc1Cl)C1CC1
InChIInChI=1S/C14H16ClN3OS/c1-14(8-16,9-2-3-9)18-13(19)7-20-12-6-10(17)4-5-11(12)15/h4-6,9H,2-3,7,17H2,1H3,(H,18,19)
InChIKeyAAHMVQVLHUWWTR-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.82
Rot. Bonds5

About 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide

2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 79133889) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID79133889
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CSc1cc(N)ccc1Cl)C1CC1
InChIInChI=1S/C14H16ClN3OS/c1-14(8-16,9-2-3-9)18-13(19)7-20-12-6-10(17)4-5-11(12)15/h4-6,9H,2-3,7,17H2,1H3,(H,18,19)
InChIKeyAAHMVQVLHUWWTR-UHFFFAOYSA-N
XLogP2.82
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-pyridinyl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 43301359
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 43302045
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 8024703
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 63089412
N-(1-cyano-1-cyclopropylethyl)-2-(3,5-dichloroanilino)acetamide
CID 47109692
2-(3-chloro-2-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47123731
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 2466964
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 79133889) is 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide is CC(C#N)(NC(=O)CSc1cc(N)ccc1Cl)C1CC1.
What is the InChIKey of 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is AAHMVQVLHUWWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-14(8-16,9-2-3-9)18-13(19)7-20-12-6-10(17)4-5-11(12)15/h4-6,9H,2-3,7,17H2,1H3,(H,18,19).
What are the key properties of 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 309.82 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 79133889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).