3-(isocyanomethyl)thiophene

C6H5NS — CID 4536058

IUPAC3-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1ccsc1
InChIInChI=1S/C6H5NS/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2
InChIKeyDVBIMGBMHHXHRC-UHFFFAOYSA-N
MW123.18 g/mol
LogP2.17
Rot. Bonds1

About 3-(isocyanomethyl)thiophene

3-(isocyanomethyl)thiophene (PubChem CID 4536058) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-(isocyanomethyl)thiophene.

Molecular Properties

Compound Name3-(isocyanomethyl)thiophene
PubChem CID4536058
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name3-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1ccsc1
InChIInChI=1S/C6H5NS/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2
InChIKeyDVBIMGBMHHXHRC-UHFFFAOYSA-N
XLogP2.17
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

thiophen-3-ylmethanamine;dihydrochloride
CID 21114568
potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride
CID 158910742
azane;3-propylthiophene
CID 174446539
3-(2,2-dibromoethyl)thiophene
CID 174416053
methyl(thiophen-3-ylmethyl)azanium chloride
CID 44630948
1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
3-(propan-2-yloxymethyl)thiophene
CID 146745191
3-(2-ethylbutyl)thiophene
CID 89133993
3-(2-fluoropropyl)thiophene
CID 74766003
4-thiophen-3-ylbutan-1-ol
CID 54222621
3-[(4-chlorophenyl)methyl]thiophene
CID 24764290
N-(2-thiophen-3-ylethylidene)hydroxylamine
CID 87549626

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)thiophene?
The IUPAC name of 3-(isocyanomethyl)thiophene (CID 4536058) is 3-(isocyanomethyl)thiophene.
What is the SMILES notation for 3-(isocyanomethyl)thiophene?
The canonical SMILES for 3-(isocyanomethyl)thiophene is [C-]#[N+]Cc1ccsc1.
What is the InChIKey of 3-(isocyanomethyl)thiophene?
The InChIKey is DVBIMGBMHHXHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2.
What are the key properties of 3-(isocyanomethyl)thiophene?
3-(isocyanomethyl)thiophene has a molecular weight of 123.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)thiophene is sourced from PubChem (CID 4536058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).