(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

C18H30N2OS — CID 8775883

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H30N2OS/c1-12-8-15(18(4,5)6)9-13(2)16(12)11-22-17(19)20-14(3)10-21-7/h8-9,14H,10-11H2,1-7H3,(H2,19,20)/t14-/m0/s1
InChIKeyPHRGNCCSMXNQIN-AWEZNQCLSA-N
MW322.52 g/mol
LogP4.18
Rot. Bonds5

About (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (PubChem CID 8775883) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
PubChem CID8775883
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H30N2OS/c1-12-8-15(18(4,5)6)9-13(2)16(12)11-22-17(19)20-14(3)10-21-7/h8-9,14H,10-11H2,1-7H3,(H2,19,20)/t14-/m0/s1
InChIKeyPHRGNCCSMXNQIN-AWEZNQCLSA-N
XLogP4.18
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776119
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
CID 8776569
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol
CID 112695464
(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
CID 163452310
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
N'-(1-methoxypropan-2-yl)ethanimidamide
CID 62049796
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
CID 66230785

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (CID 8775883) is (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is COC[C@H](C)/N=C(\N)SCc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The InChIKey is PHRGNCCSMXNQIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-12-8-15(18(4,5)6)9-13(2)16(12)11-22-17(19)20-14(3)10-21-7/h8-9,14H,10-11H2,1-7H3,(H2,19,20)/t14-/m0/s1.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate has a molecular weight of 322.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).