[chloro-bis(dimethylamino)methyl] thiocyanate

C6H12ClN3S — CID 140514870

IUPAC[chloro-bis(dimethylamino)methyl] thiocyanate
SMILESCN(C)C(Cl)(SC#N)N(C)C
InChIInChI=1S/C6H12ClN3S/c1-9(2)6(7,10(3)4)11-5-8/h1-4H3
InChIKeyIPBBELHUROEHBY-UHFFFAOYSA-N
MW193.70 g/mol
LogP1.17
Rot. Bonds3

About [chloro-bis(dimethylamino)methyl] thiocyanate

[chloro-bis(dimethylamino)methyl] thiocyanate (PubChem CID 140514870) has the molecular formula C6H12ClN3S and a molecular weight of 193.70 g/mol. Its IUPAC name is [chloro-bis(dimethylamino)methyl] thiocyanate.

Molecular Properties

Compound Name[chloro-bis(dimethylamino)methyl] thiocyanate
PubChem CID140514870
Molecular FormulaC6H12ClN3S
Molecular Weight193.70 g/mol
Exact Mass193.04
IUPAC Name[chloro-bis(dimethylamino)methyl] thiocyanate
SMILESCN(C)C(Cl)(SC#N)N(C)C
InChIInChI=1S/C6H12ClN3S/c1-9(2)6(7,10(3)4)11-5-8/h1-4H3
InChIKeyIPBBELHUROEHBY-UHFFFAOYSA-N
XLogP1.17
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.70
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro-bis(dimethylamino)methyl] thiocyanate?
The IUPAC name of [chloro-bis(dimethylamino)methyl] thiocyanate (CID 140514870) is [chloro-bis(dimethylamino)methyl] thiocyanate.
What is the SMILES notation for [chloro-bis(dimethylamino)methyl] thiocyanate?
The canonical SMILES for [chloro-bis(dimethylamino)methyl] thiocyanate is CN(C)C(Cl)(SC#N)N(C)C.
What is the InChIKey of [chloro-bis(dimethylamino)methyl] thiocyanate?
The InChIKey is IPBBELHUROEHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3S/c1-9(2)6(7,10(3)4)11-5-8/h1-4H3.
What are the key properties of [chloro-bis(dimethylamino)methyl] thiocyanate?
[chloro-bis(dimethylamino)methyl] thiocyanate has a molecular weight of 193.70 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-bis(dimethylamino)methyl] thiocyanate is sourced from PubChem (CID 140514870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).