methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate

C8H16N4O2S3 — CID 21442030

IUPACmethyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)N(SC)SC)C(=S)N(C)C
InChIInChI=1S/C8H16N4O2S3/c1-10(2)8(15)11(6(9)14-3)7(13)12(16-4)17-5/h9H,1-5H3/b9-6-
InChIKeyBPBYFRJAKBUYKL-TWGQIWQCSA-N
MW296.44 g/mol
LogP1.69
Rot. Bonds2

About methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate

methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate (PubChem CID 21442030) has the molecular formula C8H16N4O2S3 and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
PubChem CID21442030
Molecular FormulaC8H16N4O2S3
Molecular Weight296.44 g/mol
Exact Mass296.04
IUPAC Namemethyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)N(SC)SC)C(=S)N(C)C
InChIInChI=1S/C8H16N4O2S3/c1-10(2)8(15)11(6(9)14-3)7(13)12(16-4)17-5/h9H,1-5H3/b9-6-
InChIKeyBPBYFRJAKBUYKL-TWGQIWQCSA-N
XLogP1.69
TPSA59.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate
CID 21442112
methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21441996
methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442312
methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21442168
methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
CID 21441936
prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
CID 21442123
methyl N-methyl-N-propan-2-ylcarbamimidate
CID 45087420
methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
CID 21441925
methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 21442054
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21442263
methyl 2-[[tert-butylcarbamoyl-(C-methoxycarbonimidoyl)carbamoyl]amino]acetate
CID 21442300
ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
CID 21442328

Frequently Asked Questions

What is the IUPAC name of methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate?
The IUPAC name of methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate (CID 21442030) is methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate.
What is the SMILES notation for methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate?
The canonical SMILES for methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate is [H]/N=C(\OC)N(C(=O)N(SC)SC)C(=S)N(C)C.
What is the InChIKey of methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate?
The InChIKey is BPBYFRJAKBUYKL-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H16N4O2S3/c1-10(2)8(15)11(6(9)14-3)7(13)12(16-4)17-5/h9H,1-5H3/b9-6-.
What are the key properties of methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate?
methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate has a molecular weight of 296.44 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate is sourced from PubChem (CID 21442030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).