potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate

C18H18ClKN2O3S3 — CID 25148298

IUPACpotassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate
SMILESO=C(CC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1)NNC(=S)[S-].[K+]
InChIInChI=1S/C18H19ClN2O3S3.K/c19-16-8-6-13(7-9-16)11-27(23,24)12-15(14-4-2-1-3-5-14)10-17(22)20-21-18(25)26;/h1-9,15H,10-12H2,(H,20,22)(H2,21,25,26);/q;+1/p-1
InChIKeyAXAQPCHLKOANPE-UHFFFAOYSA-M
MW481.11 g/mol
LogP-0.11
Rot. Bonds7

About potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate

potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate (PubChem CID 25148298) has the molecular formula C18H18ClKN2O3S3 and a molecular weight of 481.11 g/mol. Its IUPAC name is potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate
PubChem CID25148298
Molecular FormulaC18H18ClKN2O3S3
Molecular Weight481.11 g/mol
Exact Mass479.98
IUPAC Namepotassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate
SMILESO=C(CC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1)NNC(=S)[S-].[K+]
InChIInChI=1S/C18H19ClN2O3S3.K/c19-16-8-6-13(7-9-16)11-27(23,24)12-15(14-4-2-1-3-5-14)10-17(22)20-21-18(25)26;/h1-9,15H,10-12H2,(H,20,22)(H2,21,25,26);/q;+1/p-1
InChIKeyAXAQPCHLKOANPE-UHFFFAOYSA-M
XLogP-0.11
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.11
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
CID 114792851
N-[(4-chlorophenyl)-phenylmethyl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55756422
2-[(4-chlorophenyl)methylsulfonylamino]-N-(1-phenylethyl)acetamide
CID 21156472
1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
CID 86105400
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
2-[(4-chlorophenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905426
1-(4-chlorophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133229252
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
3-amino-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 43208733
3-amino-N-(3-benzylsulfonylpropyl)-3-phenylpropanamide
CID 119950005
1-(4-chlorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]methanesulfonamide
CID 92646316
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268

Frequently Asked Questions

What is the IUPAC name of potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate?
The IUPAC name of potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate (CID 25148298) is potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate.
What is the SMILES notation for potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate?
The canonical SMILES for potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate is O=C(CC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1)NNC(=S)[S-].[K+].
What is the InChIKey of potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate?
The InChIKey is AXAQPCHLKOANPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClN2O3S3.K/c19-16-8-6-13(7-9-16)11-27(23,24)12-15(14-4-2-1-3-5-14)10-17(22)20-21-18(25)26;/h1-9,15H,10-12H2,(H,20,22)(H2,21,25,26);/q;+1/p-1.
What are the key properties of potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate?
potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate has a molecular weight of 481.11 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate is sourced from PubChem (CID 25148298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).