2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C9H15N3OS — CID 79237772

IUPAC2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CS
InChIInChI=1S/C9H15N3OS/c1-6-8(4-10-9(13)5-14)7(2)12(3)11-6/h14H,4-5H2,1-3H3,(H,10,13)
InChIKeyBFBURIGFNHBUJW-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.58
Rot. Bonds3

About 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 79237772) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID79237772
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CS
InChIInChI=1S/C9H15N3OS/c1-6-8(4-10-9(13)5-14)7(2)12(3)11-6/h14H,4-5H2,1-3H3,(H,10,13)
InChIKeyBFBURIGFNHBUJW-UHFFFAOYSA-N
XLogP0.58
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
5-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentanamide
CID 79237251
4-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119725168
3-(tert-butylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236452
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
2-(5-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282263
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282200
2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282269
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 115665281
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
3-[4-(dimethylamino)phenyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 110441139
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 79237772) is 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CNC(=O)CS.
What is the InChIKey of 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is BFBURIGFNHBUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6-8(4-10-9(13)5-14)7(2)12(3)11-6/h14H,4-5H2,1-3H3,(H,10,13).
What are the key properties of 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 213.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 79237772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).