methyl N,N-bis(ethylcarbamoyl)carbamimidothioate

C8H16N4O2S — CID 122705047

IUPACmethyl N,N-bis(ethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(\SC)N(C(=O)NCC)C(=O)NCC
InChIInChI=1S/C8H16N4O2S/c1-4-10-7(13)12(6(9)15-3)8(14)11-5-2/h9H,4-5H2,1-3H3,(H,10,13)(H,11,14)/b9-6-
InChIKeyQAIJZNITOASBNS-TWGQIWQCSA-N
MW232.31 g/mol
LogP1.05
Rot. Bonds2

About methyl N,N-bis(ethylcarbamoyl)carbamimidothioate

methyl N,N-bis(ethylcarbamoyl)carbamimidothioate (PubChem CID 122705047) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is methyl N,N-bis(ethylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-bis(ethylcarbamoyl)carbamimidothioate
PubChem CID122705047
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Namemethyl N,N-bis(ethylcarbamoyl)carbamimidothioate
SMILES[H]/N=C(\SC)N(C(=O)NCC)C(=O)NCC
InChIInChI=1S/C8H16N4O2S/c1-4-10-7(13)12(6(9)15-3)8(14)11-5-2/h9H,4-5H2,1-3H3,(H,10,13)(H,11,14)/b9-6-
InChIKeyQAIJZNITOASBNS-TWGQIWQCSA-N
XLogP1.05
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

bis(ethylcarbamoyl)carbamic acid
CID 175128222
3-ethyl-1,1-dimethylurea;molecular hydrogen
CID 144978346
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
CID 21442377
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
1-(3-aminopropyl)-3-ethyl-1-methylurea
CID 43164859
1,3-diethyl-1-methylurea;molecular hydrogen
CID 142235492
1-(aminosulfanylmethyl)-1,3-diethylurea
CID 87476101
3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid
CID 86762328
(E)-N,N'-diethylbut-2-enediamide
CID 22015135
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate
CID 21442020
N,N'-diethylpropanediamide
CID 4600245

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis(ethylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N,N-bis(ethylcarbamoyl)carbamimidothioate (CID 122705047) is methyl N,N-bis(ethylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N,N-bis(ethylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N,N-bis(ethylcarbamoyl)carbamimidothioate is [H]/N=C(\SC)N(C(=O)NCC)C(=O)NCC.
What is the InChIKey of methyl N,N-bis(ethylcarbamoyl)carbamimidothioate?
The InChIKey is QAIJZNITOASBNS-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-4-10-7(13)12(6(9)15-3)8(14)11-5-2/h9H,4-5H2,1-3H3,(H,10,13)(H,11,14)/b9-6-.
What are the key properties of methyl N,N-bis(ethylcarbamoyl)carbamimidothioate?
methyl N,N-bis(ethylcarbamoyl)carbamimidothioate has a molecular weight of 232.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis(ethylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 122705047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).