2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide

C12H13ClN2OS — CID 43305444

IUPAC2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-6-15-12(16)8(2)17-11-5-4-9(14)7-10(11)13/h1,4-5,7-8H,6,14H2,2H3,(H,15,16)
InChIKeyXKGWUZGRDRGHMA-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide

2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide (PubChem CID 43305444) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
PubChem CID43305444
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-6-15-12(16)8(2)17-11-5-4-9(14)7-10(11)13/h1,4-5,7-8H,6,14H2,2H3,(H,15,16)
InChIKeyXKGWUZGRDRGHMA-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-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 43305454
2-(4-amino-2-chlorophenyl)sulfanyl-N-pentan-2-ylpropanamide
CID 43305446
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 43304841
2-(5-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 79133360
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 79518987
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
4-(4-amino-2-chlorophenyl)sulfanylpentanoic acid
CID 62214157
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
2-(4-amino-2-methylphenyl)sulfanyl-N-propylpropanamide
CID 43303210
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63943351
2-(5-amino-2-methylphenyl)sulfanyl-N-propylpropanamide
CID 79141692

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide (CID 43305444) is 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1ccc(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is XKGWUZGRDRGHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-6-15-12(16)8(2)17-11-5-4-9(14)7-10(11)13/h1,4-5,7-8H,6,14H2,2H3,(H,15,16).
What are the key properties of 2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide?
2-(4-amino-2-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-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43305444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).