2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide

C19H19NOS2 — CID 141320839

IUPAC2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide
SMILESCN(C)C(=O)C(C)(C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C19H19NOS2/c1-19(18(21)20(2)3,16(22)14-10-6-4-7-11-14)17(23)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyKHELJNUJGRWJQY-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.92
Rot. Bonds5

About 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide

2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide (PubChem CID 141320839) has the molecular formula C19H19NOS2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide
PubChem CID141320839
Molecular FormulaC19H19NOS2
Molecular Weight341.50 g/mol
Exact Mass341.09
IUPAC Name2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide
SMILESCN(C)C(=O)C(C)(C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C19H19NOS2/c1-19(18(21)20(2)3,16(22)14-10-6-4-7-11-14)17(23)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyKHELJNUJGRWJQY-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
2-(dimethylamino)-1-phenylprop-2-en-1-one
CID 23037706
2-(dimethylamino)-1-phenylprop-2-ene-1-thione
CID 88692044
4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
CID 21113703
3-(benzenecarbonothioyl)-1,1-dimethylurea
CID 13015436
2,2-dimethylpropane;diphenylmethanone
CID 159191976
2-methyl-1-phenyl-2-(phosphanylamino)propane-1-thione
CID 88893377
benzoic acid;methanol
CID 67901482
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
acetic acid;N-tert-butyl-N-hydroxybenzamide
CID 162308139
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide (CID 141320839) is 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide is CN(C)C(=O)C(C)(C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide?
The InChIKey is KHELJNUJGRWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS2/c1-19(18(21)20(2)3,16(22)14-10-6-4-7-11-14)17(23)15-12-8-5-9-13-15/h4-13H,1-3H3.
What are the key properties of 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide?
2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide has a molecular weight of 341.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioyl)-N,N,2-trimethyl-3-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 141320839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).