methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate

C11H21N3S — CID 107815208

IUPACmethyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate
SMILESCCCCC(CC)C/N=C(/NC#N)SC
InChIInChI=1S/C11H21N3S/c1-4-6-7-10(5-2)8-13-11(15-3)14-9-12/h10H,4-8H2,1-3H3,(H,13,14)
InChIKeyVOOKZZXIHHRBMA-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.99
Rot. Bonds6

About methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate

methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate (PubChem CID 107815208) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate
PubChem CID107815208
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Namemethyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate
SMILESCCCCC(CC)C/N=C(/NC#N)SC
InChIInChI=1S/C11H21N3S/c1-4-6-7-10(5-2)8-13-11(15-3)14-9-12/h10H,4-8H2,1-3H3,(H,13,14)
InChIKeyVOOKZZXIHHRBMA-UHFFFAOYSA-N
XLogP2.99
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
CID 111127813
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
1-amino-2-(2-ethylhexyl)-3-propylguanidine
CID 107819395
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
1,1-dicyclohexyl-2-(2-ethylhexyl)guanidine
CID 19826639
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
(3R)-3-(isothiocyanatomethyl)heptane
CID 7131100
1-cyclopropyl-2-(2-ethylhexyl)-1-methylguanidine
CID 110029374
1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
CID 140591662
2-(2-ethylhexyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111022536
2-(2-ethylhexyl)-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110925196
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate (CID 107815208) is methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate is CCCCC(CC)C/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate?
The InChIKey is VOOKZZXIHHRBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-6-7-10(5-2)8-13-11(15-3)14-9-12/h10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate?
methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate has a molecular weight of 227.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-ethylhexyl)carbamimidothioate is sourced from PubChem (CID 107815208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).