[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate

C12H6N4S5 — CID 121295178

IUPAC[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate
SMILESN#CSCSC(SC#N)(SC#N)c1nc2ccccc2s1
InChIInChI=1S/C12H6N4S5/c13-5-17-8-20-12(18-6-14,19-7-15)11-16-9-3-1-2-4-10(9)21-11/h1-4H,8H2
InChIKeyVCTPNXGKVWPYQG-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.74
Rot. Bonds6

About [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate

[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate (PubChem CID 121295178) has the molecular formula C12H6N4S5 and a molecular weight of 366.54 g/mol. Its IUPAC name is [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate.

Molecular Properties

Compound Name[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate
PubChem CID121295178
Molecular FormulaC12H6N4S5
Molecular Weight366.54 g/mol
Exact Mass365.92
IUPAC Name[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate
SMILESN#CSCSC(SC#N)(SC#N)c1nc2ccccc2s1
InChIInChI=1S/C12H6N4S5/c13-5-17-8-20-12(18-6-14,19-7-15)11-16-9-3-1-2-4-10(9)21-11/h1-4H,8H2
InChIKeyVCTPNXGKVWPYQG-UHFFFAOYSA-N
XLogP4.74
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
1,3-benzothiazol-2-yl cyanomethanedithioate
CID 14937961
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965

Frequently Asked Questions

What is the IUPAC name of [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate?
The IUPAC name of [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate (CID 121295178) is [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate.
What is the SMILES notation for [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate?
The canonical SMILES for [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate is N#CSCSC(SC#N)(SC#N)c1nc2ccccc2s1.
What is the InChIKey of [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate?
The InChIKey is VCTPNXGKVWPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4S5/c13-5-17-8-20-12(18-6-14,19-7-15)11-16-9-3-1-2-4-10(9)21-11/h1-4H,8H2.
What are the key properties of [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate?
[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate has a molecular weight of 366.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate is sourced from PubChem (CID 121295178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).