methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate

C15H18N4O2S — CID 54543686

IUPACmethyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate
SMILESCS/C(=N\CC#CC(=O)N(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4O2S/c1-19(2)13(20)10-7-11-16-15(22-3)18-14(21)17-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,16,17,18,21)
InChIKeyZFAVXKHZXGXFLO-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.62
Rot. Bonds2

About methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate

methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate (PubChem CID 54543686) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate
PubChem CID54543686
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate
SMILESCS/C(=N\CC#CC(=O)N(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4O2S/c1-19(2)13(20)10-7-11-16-15(22-3)18-14(21)17-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,16,17,18,21)
InChIKeyZFAVXKHZXGXFLO-UHFFFAOYSA-N
XLogP1.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
CID 54294265
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
1,1-diphenyl-3-(phenylcarbamoyl)urea
CID 71359478
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
2-ethyl-N-(phenylcarbamoylcarbamoyl)butanamide
CID 551560
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
1-methyl-3-phenylurea;propane
CID 142949663
N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
CID 21045481
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
[anilino(dimethylamino)methylidene]rhodium
CID 54707614

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate (CID 54543686) is methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate is CS/C(=N\CC#CC(=O)N(C)C)NC(=O)Nc1ccccc1.
What is the InChIKey of methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate?
The InChIKey is ZFAVXKHZXGXFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-19(2)13(20)10-7-11-16-15(22-3)18-14(21)17-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,16,17,18,21).
What are the key properties of methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate?
methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate has a molecular weight of 318.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 54543686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).