2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide

C15H16N2O2S2 — CID 61123888

IUPAC2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide
SMILESCc1cccc(S(=O)(=O)NC(C(N)=S)c2ccccc2)c1
InChIInChI=1S/C15H16N2O2S2/c1-11-6-5-9-13(10-11)21(18,19)17-14(15(16)20)12-7-3-2-4-8-12/h2-10,14,17H,1H3,(H2,16,20)
InChIKeyXJQPPOZTYHALLZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.30
Rot. Bonds5

About 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide

2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide (PubChem CID 61123888) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide
PubChem CID61123888
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide
SMILESCc1cccc(S(=O)(=O)NC(C(N)=S)c2ccccc2)c1
InChIInChI=1S/C15H16N2O2S2/c1-11-6-5-9-13(10-11)21(18,19)17-14(15(16)20)12-7-3-2-4-8-12/h2-10,14,17H,1H3,(H2,16,20)
InChIKeyXJQPPOZTYHALLZ-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide
CID 61124489
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
3-methyl-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]benzenesulfonamide
CID 110286976
2-(ethylsulfonylamino)-2-phenylethanethioamide
CID 61121905
(2R)-2-[(3-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 51472168
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(3-methylphenyl)sulfonylurea
CID 46224904
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-(3-methylphenyl)acetamide
CID 62388540
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2-phenylethanethioamide
CID 61124491
(2S)-2-(naphthalen-2-ylsulfonylamino)-2-phenylacetamide
CID 51472155
N-[1-(2-aminophenyl)ethyl]-3-methylbenzenesulfonamide
CID 43298057
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-2-phenylacetamide
CID 41332371

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide?
The IUPAC name of 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide (CID 61123888) is 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide.
What is the SMILES notation for 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide?
The canonical SMILES for 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide is Cc1cccc(S(=O)(=O)NC(C(N)=S)c2ccccc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide?
The InChIKey is XJQPPOZTYHALLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11-6-5-9-13(10-11)21(18,19)17-14(15(16)20)12-7-3-2-4-8-12/h2-10,14,17H,1H3,(H2,16,20).
What are the key properties of 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide?
2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide has a molecular weight of 320.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide is sourced from PubChem (CID 61123888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).