N-(4-azidobutyl)-2-(thian-4-yl)acetamide

C11H20N4OS — CID 106386643

IUPACN-(4-azidobutyl)-2-(thian-4-yl)acetamide
SMILES[N-]=[N+]=NCCCCNC(=O)CC1CCSCC1
InChIInChI=1S/C11H20N4OS/c12-15-14-6-2-1-5-13-11(16)9-10-3-7-17-8-4-10/h10H,1-9H2,(H,13,16)
InChIKeyRBPBZNNFGRZTAO-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.73
Rot. Bonds7

About N-(4-azidobutyl)-2-(thian-4-yl)acetamide

N-(4-azidobutyl)-2-(thian-4-yl)acetamide (PubChem CID 106386643) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(4-azidobutyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2-(thian-4-yl)acetamide
PubChem CID106386643
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN-(4-azidobutyl)-2-(thian-4-yl)acetamide
SMILES[N-]=[N+]=NCCCCNC(=O)CC1CCSCC1
InChIInChI=1S/C11H20N4OS/c12-15-14-6-2-1-5-13-11(16)9-10-3-7-17-8-4-10/h10H,1-9H2,(H,13,16)
InChIKeyRBPBZNNFGRZTAO-UHFFFAOYSA-N
XLogP2.73
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
N-(4-azidobutyl)-2-(oxan-2-yl)acetamide
CID 106386601
N-(3-azidopropyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103166301
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-(4-azidobutyl)adamantane-1-carboxamide
CID 106386481
N-(4-azidobutyl)-3-methylbutanamide
CID 106386682
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
N-(4-azidobutyl)-3-(oxolan-2-yl)propanamide
CID 106386302
N-(4-azidobutyl)hexanamide
CID 106386708
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
2-cyclopropyl-N-pentylacetamide
CID 66755217
1-(4-azidobutyl)-3-propan-2-ylurea
CID 106386969

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-azidobutyl)-2-(thian-4-yl)acetamide (CID 106386643) is N-(4-azidobutyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-azidobutyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-azidobutyl)-2-(thian-4-yl)acetamide is [N-]=[N+]=NCCCCNC(=O)CC1CCSCC1.
What is the InChIKey of N-(4-azidobutyl)-2-(thian-4-yl)acetamide?
The InChIKey is RBPBZNNFGRZTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c12-15-14-6-2-1-5-13-11(16)9-10-3-7-17-8-4-10/h10H,1-9H2,(H,13,16).
What are the key properties of N-(4-azidobutyl)-2-(thian-4-yl)acetamide?
N-(4-azidobutyl)-2-(thian-4-yl)acetamide has a molecular weight of 256.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 106386643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).