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

C9H15N3OS — CID 2444498

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C)noc1C
InChIInChI=1S/C9H15N3OS/c1-6-8(7(2)13-12-6)5-14-9(10-3)11-4/h5H2,1-4H3,(H,10,11)
InChIKeyZHDJZVDXMBDJRZ-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.73
Rot. Bonds2

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 2444498) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID2444498
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C)noc1C
InChIInChI=1S/C9H15N3OS/c1-6-8(7(2)13-12-6)5-14-9(10-3)11-4/h5H2,1-4H3,(H,10,11)
InChIKeyZHDJZVDXMBDJRZ-UHFFFAOYSA-N
XLogP1.73
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.73
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'}

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride
CID 75413752
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
2H-tetrazol-5-ylmethyl N,N'-dimethylcarbamimidothioate
CID 131001418
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
4-(butan-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 59882082
4-[[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 35696308
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropan-1-amine
CID 23006357
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate (CID 2444498) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1c(C)noc1C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is ZHDJZVDXMBDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6-8(7(2)13-12-6)5-14-9(10-3)11-4/h5H2,1-4H3,(H,10,11).
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 213.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 2444498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).