[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate

C14H22N4O2S — CID 54560595

IUPAC[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate
SMILESCC[C@H]1C(=NOC(=O)N(C)C)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C14H22N4O2S/c1-5-12-10(6-11-7-15-9-18(11)4)8-21-13(12)16-20-14(19)17(2)3/h7,9-10,12H,5-6,8H2,1-4H3/t10-,12+/m0/s1
InChIKeyZQGNORCHCJYPHC-CMPLNLGQSA-N
MW310.42 g/mol
LogP2.36
Rot. Bonds4

About [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate

[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate (PubChem CID 54560595) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate
PubChem CID54560595
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate
SMILESCC[C@H]1C(=NOC(=O)N(C)C)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C14H22N4O2S/c1-5-12-10(6-11-7-15-9-18(11)4)8-21-13(12)16-20-14(19)17(2)3/h7,9-10,12H,5-6,8H2,1-4H3/t10-,12+/m0/s1
InChIKeyZQGNORCHCJYPHC-CMPLNLGQSA-N
XLogP2.36
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate (CID 54560595) is [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate is CC[C@H]1C(=NOC(=O)N(C)C)SC[C@@H]1Cc1cncn1C.
What is the InChIKey of [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate?
The InChIKey is ZQGNORCHCJYPHC-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-5-12-10(6-11-7-15-9-18(11)4)8-21-13(12)16-20-14(19)17(2)3/h7,9-10,12H,5-6,8H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate?
[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate has a molecular weight of 310.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 54560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).