2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine

C8H16N2S — CID 130573901

IUPAC2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(CN(C)C(C)C)N=C=S
InChIInChI=1S/C8H16N2S/c1-7(2)10(4)5-8(3)9-6-11/h7-8H,5H2,1-4H3
InChIKeyKQBDYQBOOORSSB-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.82
Rot. Bonds4

About 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine

2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 130573901) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
PubChem CID130573901
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(CN(C)C(C)C)N=C=S
InChIInChI=1S/C8H16N2S/c1-7(2)10(4)5-8(3)9-6-11/h7-8H,5H2,1-4H3
InChIKeyKQBDYQBOOORSSB-UHFFFAOYSA-N
XLogP1.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-isothiocyanato-6-methylheptane
CID 7160562
(2S)-1-[methyl(propan-2-yl)amino]propan-2-ol
CID 93346500
2-methyl-3-[methyl(propan-2-yl)amino]propanenitrile
CID 43367383
(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
CID 159167098
(2S)-N-methyl-2-methylsulfanyl-N-propan-2-ylpropan-1-amine
CID 166781330
CID 166489938
CID 166489938
1-bromo-1-isothiocyanatoethane
CID 19069709
1-isothiocyanatoethanamine
CID 18704976
1-iodo-1-isothiocyanatoethane
CID 19069723
N,3-dimethyl-2-[3-methyl-1-[methyl(propan-2-yl)amino]butan-2-yl]peroxy-N-propan-2-ylbutan-1-amine
CID 126577485
3-N-methyl-3-N-propan-2-ylpropane-1,2,3-triamine
CID 115119484
N,2-dimethyl-3-methylsulfanyl-N-propan-2-ylpropan-1-amine;ethane
CID 142151836

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine (CID 130573901) is 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine is CC(CN(C)C(C)C)N=C=S.
What is the InChIKey of 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is KQBDYQBOOORSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-7(2)10(4)5-8(3)9-6-11/h7-8H,5H2,1-4H3.
What are the key properties of 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine?
2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 172.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 130573901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).