methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate

C12H16N4O2S — CID 54294265

IUPACmethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
SMILESCSC(=NC(=O)N(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-16(2)12(18)15-11(19-3)14-10(17)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,17,18)
InChIKeyRZRLDASBTANIKI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.21
Rot. Bonds1

About methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate

methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate (PubChem CID 54294265) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
PubChem CID54294265
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namemethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
SMILESCSC(=NC(=O)N(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-16(2)12(18)15-11(19-3)14-10(17)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,17,18)
InChIKeyRZRLDASBTANIKI-UHFFFAOYSA-N
XLogP2.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate
CID 54543686
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
1,1-diphenyl-3-(phenylcarbamoyl)urea
CID 71359478
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate
CID 54370847
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)carbamoyl]carbamimidothioate
CID 54079841
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
[anilino(dimethylamino)methylidene]rhodium
CID 54707614
2-ethyl-N-(phenylcarbamoylcarbamoyl)butanamide
CID 551560
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909

Frequently Asked Questions

What is the IUPAC name of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate (CID 54294265) is methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate is CSC(=NC(=O)N(C)C)NC(=O)Nc1ccccc1.
What is the InChIKey of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate?
The InChIKey is RZRLDASBTANIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-16(2)12(18)15-11(19-3)14-10(17)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,17,18).
What are the key properties of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate?
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate has a molecular weight of 280.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 54294265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).