methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate

C10H21N3O2S — CID 21441936

IUPACmethyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)N(C)SCC)C(C)CC
InChIInChI=1S/C10H21N3O2S/c1-6-8(3)13(9(11)15-5)10(14)12(4)16-7-2/h8,11H,6-7H2,1-5H3/b11-9-
InChIKeyNWTZCLPMQDWSMB-LUAWRHEFSA-N
MW247.36 g/mol
LogP2.39
Rot. Bonds4

About methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate

methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate (PubChem CID 21441936) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
PubChem CID21441936
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Namemethyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)N(C)SCC)C(C)CC
InChIInChI=1S/C10H21N3O2S/c1-6-8(3)13(9(11)15-5)10(14)12(4)16-7-2/h8,11H,6-7H2,1-5H3/b11-9-
InChIKeyNWTZCLPMQDWSMB-LUAWRHEFSA-N
XLogP2.39
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-propan-2-ylcarbamimidate
CID 45087420
methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
CID 21442030
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21442263
propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate
CID 21442112
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442312
N-methyl-N-methylsulfanylbutan-2-amine
CID 123569080
2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
CID 158794744
methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21441996
2-ethylbutanimidoylphosphonous acid
CID 91569966
4-hydroxy-2-iminohexanoic acid
CID 174538418
N,N-diethyl-2-methoxypropanimidamide
CID 79605131

Frequently Asked Questions

What is the IUPAC name of methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate?
The IUPAC name of methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate (CID 21441936) is methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate.
What is the SMILES notation for methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate?
The canonical SMILES for methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate is [H]/N=C(\OC)N(C(=O)N(C)SCC)C(C)CC.
What is the InChIKey of methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate?
The InChIKey is NWTZCLPMQDWSMB-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-6-8(3)13(9(11)15-5)10(14)12(4)16-7-2/h8,11H,6-7H2,1-5H3/b11-9-.
What are the key properties of methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate?
methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate has a molecular weight of 247.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate is sourced from PubChem (CID 21441936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).