1-(azidomethyl)-4-isothiocyanatobenzene

C8H6N4S — CID 151143822

IUPAC1-(azidomethyl)-4-isothiocyanatobenzene
SMILES[N-]=[N+]=NCc1ccc(N=C=S)cc1
InChIInChI=1S/C8H6N4S/c9-12-11-5-7-1-3-8(4-2-7)10-6-13/h1-4H,5H2
InChIKeyMWTPFQIJJXXNHT-UHFFFAOYSA-N
MW190.23 g/mol
LogP3.23
Rot. Bonds3

About 1-(azidomethyl)-4-isothiocyanatobenzene

1-(azidomethyl)-4-isothiocyanatobenzene (PubChem CID 151143822) has the molecular formula C8H6N4S and a molecular weight of 190.23 g/mol. Its IUPAC name is 1-(azidomethyl)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-isothiocyanatobenzene
PubChem CID151143822
Molecular FormulaC8H6N4S
Molecular Weight190.23 g/mol
Exact Mass190.03
IUPAC Name1-(azidomethyl)-4-isothiocyanatobenzene
SMILES[N-]=[N+]=NCc1ccc(N=C=S)cc1
InChIInChI=1S/C8H6N4S/c9-12-11-5-7-1-3-8(4-2-7)10-6-13/h1-4H,5H2
InChIKeyMWTPFQIJJXXNHT-UHFFFAOYSA-N
XLogP3.23
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598
1-(azidomethyl)-4-fluorobenzene
CID 11205864
1-(azidomethyl)-4-propan-2-yloxybenzene
CID 151785938
1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine
CID 22040836
4-(azidomethyl)benzaldehyde
CID 57444853
2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 25149547
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
CID 22152659
[4-(azidomethyl)phenoxy]-chloro-oxophosphanium
CID 118019518
1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
CID 72565768
N-[[4-(azidomethyl)phenyl]methylidene]hydroxylamine
CID 76540150
1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene
CID 152694403
1-(azidomethyl)-4-(2-azidopropan-2-yl)benzene
CID 132524710

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-isothiocyanatobenzene?
The IUPAC name of 1-(azidomethyl)-4-isothiocyanatobenzene (CID 151143822) is 1-(azidomethyl)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(azidomethyl)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(azidomethyl)-4-isothiocyanatobenzene is [N-]=[N+]=NCc1ccc(N=C=S)cc1.
What is the InChIKey of 1-(azidomethyl)-4-isothiocyanatobenzene?
The InChIKey is MWTPFQIJJXXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S/c9-12-11-5-7-1-3-8(4-2-7)10-6-13/h1-4H,5H2.
What are the key properties of 1-(azidomethyl)-4-isothiocyanatobenzene?
1-(azidomethyl)-4-isothiocyanatobenzene has a molecular weight of 190.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-isothiocyanatobenzene is sourced from PubChem (CID 151143822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).