2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide

C12H13ClN2OS — CID 43304841

IUPAC2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1c(N)cccc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-7-15-12(16)8(2)17-11-9(13)5-4-6-10(11)14/h1,4-6,8H,7,14H2,2H3,(H,15,16)
InChIKeyQRZOWOCKOLKVNR-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.15
Rot. Bonds4

About 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide

2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide (PubChem CID 43304841) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
PubChem CID43304841
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1c(N)cccc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-7-15-12(16)8(2)17-11-9(13)5-4-6-10(11)14/h1,4-6,8H,7,14H2,2H3,(H,15,16)
InChIKeyQRZOWOCKOLKVNR-UHFFFAOYSA-N
XLogP2.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 43305444
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
2-(2,6-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 47115195
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 79518987
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 7847827
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
N'-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]benzohydrazide
CID 8957069
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-phenylphenyl)propanamide
CID 7466949
(2R)-N-(4-acetamidophenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7847766

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide (CID 43304841) is 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1c(N)cccc1Cl.
What is the InChIKey of 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is QRZOWOCKOLKVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-7-15-12(16)8(2)17-11-9(13)5-4-6-10(11)14/h1,4-6,8H,7,14H2,2H3,(H,15,16).
What are the key properties of 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide has a molecular weight of 268.77 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43304841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).