methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate

C5H10N4O3S — CID 21441996

IUPACmethyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(N)=O)C(=O)NSC
InChIInChI=1S/C5H10N4O3S/c1-12-4(7)9(3(6)10)5(11)8-13-2/h7H,1-2H3,(H2,6,10)(H,8,11)/b7-4-
InChIKeyNGFOKQJLTVDGMG-DAXSKMNVSA-N
MW206.23 g/mol
LogP-0.06
Rot. Bonds1

About methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate

methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate (PubChem CID 21441996) has the molecular formula C5H10N4O3S and a molecular weight of 206.23 g/mol. Its IUPAC name is methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
PubChem CID21441996
Molecular FormulaC5H10N4O3S
Molecular Weight206.23 g/mol
Exact Mass206.05
IUPAC Namemethyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(N)=O)C(=O)NSC
InChIInChI=1S/C5H10N4O3S/c1-12-4(7)9(3(6)10)5(11)8-13-2/h7H,1-2H3,(H2,6,10)(H,8,11)/b7-4-
InChIKeyNGFOKQJLTVDGMG-DAXSKMNVSA-N
XLogP-0.06
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21442168
methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442312
methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
CID 21442244
methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
CID 21442030
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21442263
methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
CID 21441925
methyl 2-[[tert-butylcarbamoyl-(C-methoxycarbonimidoyl)carbamoyl]amino]acetate
CID 21442300
methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
CID 21442286
methyl N'-(methylsulfanylcarbamoyl)carbamimidate
CID 21442387
methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 21442054
ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
CID 21442328
methyl N-methyl-N-propan-2-ylcarbamimidate
CID 45087420

Frequently Asked Questions

What is the IUPAC name of methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate (CID 21441996) is methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(N)=O)C(=O)NSC.
What is the InChIKey of methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate?
The InChIKey is NGFOKQJLTVDGMG-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H10N4O3S/c1-12-4(7)9(3(6)10)5(11)8-13-2/h7H,1-2H3,(H2,6,10)(H,8,11)/b7-4-.
What are the key properties of methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate?
methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate has a molecular weight of 206.23 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21441996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).