[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate

C11H15N3O2S2 — CID 58781884

IUPAC[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate
SMILESCN1CC=C(c2csc(=S)[nH]2)C[C@H]1COC(N)=O
InChIInChI=1S/C11H15N3O2S2/c1-14-3-2-7(9-6-18-11(17)13-9)4-8(14)5-16-10(12)15/h2,6,8H,3-5H2,1H3,(H2,12,15)(H,13,17)/t8-/m0/s1
InChIKeyBVRFBCGXLVDKMJ-QMMMGPOBSA-N
MW285.39 g/mol
LogP1.99
Rot. Bonds3

About [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate

[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate (PubChem CID 58781884) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate
PubChem CID58781884
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate
SMILESCN1CC=C(c2csc(=S)[nH]2)C[C@H]1COC(N)=O
InChIInChI=1S/C11H15N3O2S2/c1-14-3-2-7(9-6-18-11(17)13-9)4-8(14)5-16-10(12)15/h2,6,8H,3-5H2,1H3,(H2,12,15)(H,13,17)/t8-/m0/s1
InChIKeyBVRFBCGXLVDKMJ-QMMMGPOBSA-N
XLogP1.99
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate?
The IUPAC name of [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate (CID 58781884) is [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate.
What is the SMILES notation for [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate?
The canonical SMILES for [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate is CN1CC=C(c2csc(=S)[nH]2)C[C@H]1COC(N)=O.
What is the InChIKey of [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate?
The InChIKey is BVRFBCGXLVDKMJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-14-3-2-7(9-6-18-11(17)13-9)4-8(14)5-16-10(12)15/h2,6,8H,3-5H2,1H3,(H2,12,15)(H,13,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate?
[(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate has a molecular weight of 285.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridin-2-yl]methyl carbamate is sourced from PubChem (CID 58781884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).