2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide

C12H21N3OS — CID 47095375

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nccn1C)C(C)C
InChIInChI=1S/C12H21N3OS/c1-9(2)15(10(3)4)11(16)8-17-12-13-6-7-14(12)5/h6-7,9-10H,8H2,1-5H3
InChIKeyAIALCMRUWFFOTM-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.16
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 47095375) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID47095375
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nccn1C)C(C)C
InChIInChI=1S/C12H21N3OS/c1-9(2)15(10(3)4)11(16)8-17-12-13-6-7-14(12)5/h6-7,9-10H,8H2,1-5H3
InChIKeyAIALCMRUWFFOTM-UHFFFAOYSA-N
XLogP2.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide (CID 47095375) is 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nccn1C)C(C)C.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is AIALCMRUWFFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)15(10(3)4)11(16)8-17-12-13-6-7-14(12)5/h6-7,9-10H,8H2,1-5H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 255.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 47095375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).