2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

C16H16N4O2S3 — CID 4825068

IUPAC2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIInChI=1S/C16H16N4O2S3/c1-9(14(21)20-15(22)17-2)25-16-18-12(10-5-3-7-23-10)13(19-16)11-6-4-8-24-11/h3-9H,1-2H3,(H,18,19)(H2,17,20,21,22)
InChIKeyJORORSMGCYKIAK-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.80
Rot. Bonds5

About 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 4825068) has the molecular formula C16H16N4O2S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID4825068
Molecular FormulaC16H16N4O2S3
Molecular Weight392.53 g/mol
Exact Mass392.04
IUPAC Name2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIInChI=1S/C16H16N4O2S3/c1-9(14(21)20-15(22)17-2)25-16-18-12(10-5-3-7-23-10)13(19-16)11-6-4-8-24-11/h3-9H,1-2H3,(H,18,19)(H2,17,20,21,22)
InChIKeyJORORSMGCYKIAK-UHFFFAOYSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 4825068) is 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1.
What is the InChIKey of 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is JORORSMGCYKIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S3/c1-9(14(21)20-15(22)17-2)25-16-18-12(10-5-3-7-23-10)13(19-16)11-6-4-8-24-11/h3-9H,1-2H3,(H,18,19)(H2,17,20,21,22).
What are the key properties of 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 392.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 4825068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).