(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate

C7H12N4OS — CID 131076104

IUPAC(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1noc(C)n1
InChIInChI=1S/C7H12N4OS/c1-5-10-6(11-12-5)4-13-7(8-2)9-3/h4H2,1-3H3,(H,8,9)
InChIKeyKIMMZVUIMOHEFE-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.82
Rot. Bonds2

About (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate

(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 131076104) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID131076104
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1noc(C)n1
InChIInChI=1S/C7H12N4OS/c1-5-10-6(11-12-5)4-13-7(8-2)9-3/h4H2,1-3H3,(H,8,9)
InChIKeyKIMMZVUIMOHEFE-UHFFFAOYSA-N
XLogP0.82
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
CID 2444498
2H-tetrazol-5-ylmethyl N,N'-dimethylcarbamimidothioate
CID 131001418
2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 81230205
(4-methylthiadiazol-5-yl)methyl N,N'-dimethylcarbamimidothioate
CID 130901036
(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
CID 130987878
1-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 106419327
ethane;(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 143984808
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955451
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64666320
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenol
CID 15001229
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopropanamide
CID 130667873

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate (CID 131076104) is (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1noc(C)n1.
What is the InChIKey of (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is KIMMZVUIMOHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5-10-6(11-12-5)4-13-7(8-2)9-3/h4H2,1-3H3,(H,8,9).
What are the key properties of (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate?
(5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 200.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2,4-oxadiazol-3-yl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 131076104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).