N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H24N4OS2 — CID 98557345

IUPACN-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N[C@H](c1cccs1)C(C)(C)C
InChIInChI=1S/C16H24N4OS2/c1-5-7-12-18-19-15(22)20(12)10-13(21)17-14(16(2,3)4)11-8-6-9-23-11/h6,8-9,14H,5,7,10H2,1-4H3,(H,17,21)(H,19,22)/t14-/m1/s1
InChIKeyQJLFXWUJIDDXQI-CQSZACIVSA-N
MW352.53 g/mol
LogP3.86
Rot. Bonds6

About N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 98557345) has the molecular formula C16H24N4OS2 and a molecular weight of 352.53 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID98557345
Molecular FormulaC16H24N4OS2
Molecular Weight352.53 g/mol
Exact Mass352.14
IUPAC NameN-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N[C@H](c1cccs1)C(C)(C)C
InChIInChI=1S/C16H24N4OS2/c1-5-7-12-18-19-15(22)20(12)10-13(21)17-14(16(2,3)4)11-8-6-9-23-11/h6,8-9,14H,5,7,10H2,1-4H3,(H,17,21)(H,19,22)/t14-/m1/s1
InChIKeyQJLFXWUJIDDXQI-CQSZACIVSA-N
XLogP3.86
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.86
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 N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 98557345) is N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)N[C@H](c1cccs1)C(C)(C)C.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is QJLFXWUJIDDXQI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N4OS2/c1-5-7-12-18-19-15(22)20(12)10-13(21)17-14(16(2,3)4)11-8-6-9-23-11/h6,8-9,14H,5,7,10H2,1-4H3,(H,17,21)(H,19,22)/t14-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 352.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 98557345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).