(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

C13H20N2OS2 — CID 8775875

IUPAC(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS2/c1-10(8-16-2)15-13(14)18-9-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,15)/t10-/m0/s1
InChIKeyWCJDUHNFPGZNLL-JTQLQIEISA-N
MW284.45 g/mol
LogP2.99
Rot. Bonds6

About (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (PubChem CID 8775875) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
PubChem CID8775875
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS2/c1-10(8-16-2)15-13(14)18-9-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,15)/t10-/m0/s1
InChIKeyWCJDUHNFPGZNLL-JTQLQIEISA-N
XLogP2.99
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.99
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-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
CID 110004677
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
CID 110004679
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332
(2R)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781284
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
2,3-dimethyl-2-[(4-methylsulfanylphenyl)methylamino]butanamide
CID 112738010

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The IUPAC name of (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (CID 8775875) is (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is COC[C@H](C)/N=C(\N)SCc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The InChIKey is WCJDUHNFPGZNLL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-10(8-16-2)15-13(14)18-9-11-4-6-12(17-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,14,15)/t10-/m0/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate has a molecular weight of 284.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).