N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide

C16H22N2OS2 — CID 83135715

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCN(Cc1cc(C#CCN)cs1)C(=O)CC1CCSCC1
InChIInChI=1S/C16H22N2OS2/c1-18(16(19)10-13-4-7-20-8-5-13)11-15-9-14(12-21-15)3-2-6-17/h9,12-13H,4-8,10-11,17H2,1H3
InChIKeyJFRUSPKUJTUZAB-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.55
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide (PubChem CID 83135715) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide
PubChem CID83135715
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCN(Cc1cc(C#CCN)cs1)C(=O)CC1CCSCC1
InChIInChI=1S/C16H22N2OS2/c1-18(16(19)10-13-4-7-20-8-5-13)11-15-9-14(12-21-15)3-2-6-17/h9,12-13H,4-8,10-11,17H2,1H3
InChIKeyJFRUSPKUJTUZAB-UHFFFAOYSA-N
XLogP2.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81330593
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
CID 54984704
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119731612
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-N-methylpyridine-4-carboxamide
CID 81436154
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
CID 107181326
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,3,4,4-tetramethylpentanamide
CID 63832419
N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 80709848

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide (CID 83135715) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide is CN(Cc1cc(C#CCN)cs1)C(=O)CC1CCSCC1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide?
The InChIKey is JFRUSPKUJTUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-18(16(19)10-13-4-7-20-8-5-13)11-15-9-14(12-21-15)3-2-6-17/h9,12-13H,4-8,10-11,17H2,1H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide has a molecular weight of 322.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).