methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate

C9H20N2S — CID 123657797

IUPACmethyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate
SMILESCCC(C)N(CC)/C(=N/C)SC
InChIInChI=1S/C9H20N2S/c1-6-8(3)11(7-2)9(10-4)12-5/h8H,6-7H2,1-5H3/b10-9-
InChIKeyJBGWBCJEBFMKKY-KTKRTIGZSA-N
MW188.34 g/mol
LogP2.46
Rot. Bonds3

About methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate

methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate (PubChem CID 123657797) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate
PubChem CID123657797
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Namemethyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate
SMILESCCC(C)N(CC)/C(=N/C)SC
InChIInChI=1S/C9H20N2S/c1-6-8(3)11(7-2)9(10-4)12-5/h8H,6-7H2,1-5H3/b10-9-
InChIKeyJBGWBCJEBFMKKY-KTKRTIGZSA-N
XLogP2.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethyl-1-[2-[[(Z)-N-methyl-C-methylsulfanyl-carbonimidoyl]-sec-butyl-amino]ethyl]-1-sec-butyl-isothiourea
CID 469976
2-Methylsulfanyl-1-propan-2-yl-4,5-dihydroimidazole
CID 12504493
[[Di(propan-2-yl)amino]-methylsulfanylmethylidene]-dimethylazanium iodide
CID 176442201
Methyl-[[methyl(propan-2-yl)amino]-methylsulfanylmethylidene]-propan-2-ylazanium iodide
CID 176442203
2-methylsulfanyl-1-propan-2-yl-5,6-dihydro-4H-pyrimidine
CID 12504521
methyl N,N-dimethyl-N'-propan-2-ylcarbamimidothioate
CID 12411432
methyl N,N-diethyl-N'-methylcarbamimidothioate
CID 20148710
methyl N,N'-dimethyl-N-propylcarbamimidothioate
CID 21718287
Dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
CID 22756149
ethyl N'-cyano-N,N-dipropylcarbamimidothioate
CID 53674436
4-methyl-5-methylimino-N,N-di(propan-2-yl)-1,3,4-thiadiazol-2-amine
CID 59035348
1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium
CID 67897256

Frequently Asked Questions

What is the IUPAC name of methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate (CID 123657797) is methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate is CCC(C)N(CC)/C(=N/C)SC.
What is the InChIKey of methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate?
The InChIKey is JBGWBCJEBFMKKY-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H20N2S/c1-6-8(3)11(7-2)9(10-4)12-5/h8H,6-7H2,1-5H3/b10-9-.
What are the key properties of methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate?
methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate has a molecular weight of 188.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 123657797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).