(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate

C14H20N2OS2 — CID 8775607

IUPAC(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
SMILESCSc1ccc(CS/C(N)=N/C[C@H]2CCCO2)cc1
InChIInChI=1S/C14H20N2OS2/c1-18-13-6-4-11(5-7-13)10-19-14(15)16-9-12-3-2-8-17-12/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m1/s1
InChIKeyBMXDMMZZPMNXFX-GFCCVEGCSA-N
MW296.46 g/mol
LogP3.14
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate

(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate (PubChem CID 8775607) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
PubChem CID8775607
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
SMILESCSc1ccc(CS/C(N)=N/C[C@H]2CCCO2)cc1
InChIInChI=1S/C14H20N2OS2/c1-18-13-6-4-11(5-7-13)10-19-14(15)16-9-12-3-2-8-17-12/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m1/s1
InChIKeyBMXDMMZZPMNXFX-GFCCVEGCSA-N
XLogP3.14
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The IUPAC name of (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate (CID 8775607) is (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate is CSc1ccc(CS/C(N)=N/C[C@H]2CCCO2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The InChIKey is BMXDMMZZPMNXFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-18-13-6-4-11(5-7-13)10-19-14(15)16-9-12-3-2-8-17-12/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m1/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate has a molecular weight of 296.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate is sourced from PubChem (CID 8775607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).