methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate

C10H20N4O2S2 — CID 21442312

IUPACmethyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC(C)C)C(=S)NC(C)C
InChIInChI=1S/C10H20N4O2S2/c1-6(2)12-10(17)14(8(11)16-5)9(15)13-18-7(3)4/h6-7,11H,1-5H3,(H,12,17)(H,13,15)/b11-8-
InChIKeyVZUVAYFLKCWEBJ-FLIBITNWSA-N
MW292.43 g/mol
LogP1.92
Rot. Bonds3

About methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate

methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442312) has the molecular formula C10H20N4O2S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
PubChem CID21442312
Molecular FormulaC10H20N4O2S2
Molecular Weight292.43 g/mol
Exact Mass292.10
IUPAC Namemethyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC(C)C)C(=S)NC(C)C
InChIInChI=1S/C10H20N4O2S2/c1-6(2)12-10(17)14(8(11)16-5)9(15)13-18-7(3)4/h6-7,11H,1-5H3,(H,12,17)(H,13,15)/b11-8-
InChIKeyVZUVAYFLKCWEBJ-FLIBITNWSA-N
XLogP1.92
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.92
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
CID 21441925
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21442263
methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21441996
methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21442168
methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
CID 21442244
methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
CID 21442030
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
methyl N-methyl-N-propan-2-ylcarbamimidate
CID 45087420
methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
CID 21442286
methyl 2-[[tert-butylcarbamoyl-(C-methoxycarbonimidoyl)carbamoyl]amino]acetate
CID 21442300
methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate
CID 21442058
methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
CID 21441936

Frequently Asked Questions

What is the IUPAC name of methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate (CID 21442312) is methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSC(C)C)C(=S)NC(C)C.
What is the InChIKey of methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The InChIKey is VZUVAYFLKCWEBJ-FLIBITNWSA-N. The full InChI is InChI=1S/C10H20N4O2S2/c1-6(2)12-10(17)14(8(11)16-5)9(15)13-18-7(3)4/h6-7,11H,1-5H3,(H,12,17)(H,13,15)/b11-8-.
What are the key properties of methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate has a molecular weight of 292.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).