3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride

C6H13ClN2S — CID 17365655

IUPAC3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN=C=S.Cl
InChIInChI=1S/C6H12N2S.ClH/c1-8(2)5-3-4-7-6-9;/h3-5H2,1-2H3;1H
InChIKeyWXLSVMUOXRJPIO-UHFFFAOYSA-N
MW180.70 g/mol
LogP1.46
Rot. Bonds4

About 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride

3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 17365655) has the molecular formula C6H13ClN2S and a molecular weight of 180.70 g/mol. Its IUPAC name is 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID17365655
Molecular FormulaC6H13ClN2S
Molecular Weight180.70 g/mol
Exact Mass180.05
IUPAC Name3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN=C=S.Cl
InChIInChI=1S/C6H12N2S.ClH/c1-8(2)5-3-4-7-6-9;/h3-5H2,1-2H3;1H
InChIKeyWXLSVMUOXRJPIO-UHFFFAOYSA-N
XLogP1.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-isothiocyanato-N,N-dipropylpropan-1-amine
CID 154188985
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;silver;hydrochloride
CID 174929426
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 174499626
ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 87575427
3-(iminomethylideneamino)-N,N-dimethylpropan-1-amine;iodomethane
CID 19063554
N,N-dimethyl-3-(propyliminomethylideneamino)propan-1-amine
CID 11480685
N,N-dimethyl-3-(2-methylpropyliminomethylideneamino)propan-1-amine;hydrochloride
CID 162304570
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 146446789
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
1-[3-(dimethylamino)propylimino]prop-1-en-2-amine
CID 176541610
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 135981086

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride (CID 17365655) is 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCN=C=S.Cl.
What is the InChIKey of 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is WXLSVMUOXRJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S.ClH/c1-8(2)5-3-4-7-6-9;/h3-5H2,1-2H3;1H.
What are the key properties of 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride?
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 180.70 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17365655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).