S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate

C23H30N2OS2 — CID 11973727

IUPACS-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
SMILESCSC(=O)N1CC(CC(C)C)(C(C)C)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C23H30N2OS2/c1-16(2)13-23(17(3)4)14-25(22(26)27-5)21(28-15-23)24-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16-17H,13-15H2,1-5H3/b24-21-
InChIKeyHIDUTJKGXMFZFI-FLFQWRMESA-N
MW414.64 g/mol
LogP7.05
Rot. Bonds4

About S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate

S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate (PubChem CID 11973727) has the molecular formula C23H30N2OS2 and a molecular weight of 414.64 g/mol. Its IUPAC name is S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate.

Molecular Properties

Compound NameS-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
PubChem CID11973727
Molecular FormulaC23H30N2OS2
Molecular Weight414.64 g/mol
Exact Mass414.18
IUPAC NameS-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
SMILESCSC(=O)N1CC(CC(C)C)(C(C)C)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C23H30N2OS2/c1-16(2)13-23(17(3)4)14-25(22(26)27-5)21(28-15-23)24-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16-17H,13-15H2,1-5H3/b24-21-
InChIKeyHIDUTJKGXMFZFI-FLFQWRMESA-N
XLogP7.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 10216046
Methyl 3-(2,3-dimethylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432342
Methyl 3-(5,6,7,8-tetrahydronaphthalen-1-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432347
Methyl 3-(naphthalen-1-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 11574895
(Z)-S-ethyl 2-(2-isopropylphenylimino)-5,5-dimethyl-1,3-thiazinane-3-carbothioate
CID 12146782
Methyl 3-(3-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432314
methyl 3-(2,3-dihydro-1H-inden-4-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432345
Methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432349
Methyl 5,5-dimethyl-2-(2-phenylphenyl)imino-1,3-thiazinane-3-carbodithioate
CID 44441206
S-methyl 3-(naphthalen-1-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
CID 44571593
S-methyl 3-(naphthalen-1-ylimino)-2-oxa-4-azaspiro[5.5]undecane-4-carbothioate
CID 44571594
2-(2-Isopropylphenyl)imino-3-propionyl-5,5-dimethyl-1,3-thiazine
CID 12146780

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The IUPAC name of S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate (CID 11973727) is S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate.
What is the SMILES notation for S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The canonical SMILES for S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate is CSC(=O)N1CC(CC(C)C)(C(C)C)CS/C1=N\c1cccc2ccccc12.
What is the InChIKey of S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The InChIKey is HIDUTJKGXMFZFI-FLFQWRMESA-N. The full InChI is InChI=1S/C23H30N2OS2/c1-16(2)13-23(17(3)4)14-25(22(26)27-5)21(28-15-23)24-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16-17H,13-15H2,1-5H3/b24-21-.
What are the key properties of S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate has a molecular weight of 414.64 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate is sourced from PubChem (CID 11973727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).