phenyl N-(diethylcarbamoyl)carbamimidothioate

C12H17N3OS — CID 173453331

IUPACphenyl N-(diethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(\NC(=O)N(CC)CC)Sc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-11(13)17-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,16)
InChIKeyVMRQJHXHQIFCFF-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.76
Rot. Bonds3

About phenyl N-(diethylcarbamoyl)carbamimidothioate

phenyl N-(diethylcarbamoyl)carbamimidothioate (PubChem CID 173453331) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is phenyl N-(diethylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namephenyl N-(diethylcarbamoyl)carbamimidothioate
PubChem CID173453331
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Namephenyl N-(diethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(\NC(=O)N(CC)CC)Sc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-11(13)17-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,16)
InChIKeyVMRQJHXHQIFCFF-UHFFFAOYSA-N
XLogP2.76
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.76
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

1,1-diethyl-3-(phenylsulfanylamino)urea
CID 151507405
phenyl 2-oxopropanimidothioate
CID 91715489
phenyl 3-oxo-3-phenylpropanimidothioate
CID 58608674
1-N,3-N-bis(diethylcarbamoyl)benzene-1,3-dicarboxamide
CID 101037519
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
1,1-diethyl-3-(1-phenylcyclopropyl)urea
CID 110445142
1,1-diethyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 103837096
3-[(2-chlorobenzoyl)amino]-1,1-diethylurea
CID 14173554
N-benzyl-N-ethyl-2-methylpropanimidamide
CID 63175573
methyl phenylsulfanylformate
CID 10241190
N,N-diethyl-2,2-diphenylethanimidamide
CID 63179563
N-[benzyl(ethyl)carbamoyl]-2-chloropropanamide
CID 43328921

Frequently Asked Questions

What is the IUPAC name of phenyl N-(diethylcarbamoyl)carbamimidothioate?
The IUPAC name of phenyl N-(diethylcarbamoyl)carbamimidothioate (CID 173453331) is phenyl N-(diethylcarbamoyl)carbamimidothioate.
What is the SMILES notation for phenyl N-(diethylcarbamoyl)carbamimidothioate?
The canonical SMILES for phenyl N-(diethylcarbamoyl)carbamimidothioate is [H]/N=C(\NC(=O)N(CC)CC)Sc1ccccc1.
What is the InChIKey of phenyl N-(diethylcarbamoyl)carbamimidothioate?
The InChIKey is VMRQJHXHQIFCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-11(13)17-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,16).
What are the key properties of phenyl N-(diethylcarbamoyl)carbamimidothioate?
phenyl N-(diethylcarbamoyl)carbamimidothioate has a molecular weight of 251.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(diethylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 173453331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).