3-isothiocyanato-N,N-dipropylpropan-1-amine

C10H20N2S — CID 154188985

IUPAC3-isothiocyanato-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCN=C=S
InChIInChI=1S/C10H20N2S/c1-3-7-12(8-4-2)9-5-6-11-10-13/h3-9H2,1-2H3
InChIKeyMTXVUPZRSQYCTK-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.60
Rot. Bonds8

About 3-isothiocyanato-N,N-dipropylpropan-1-amine

3-isothiocyanato-N,N-dipropylpropan-1-amine (PubChem CID 154188985) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-isothiocyanato-N,N-dipropylpropan-1-amine.

Molecular Properties

Compound Name3-isothiocyanato-N,N-dipropylpropan-1-amine
PubChem CID154188985
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name3-isothiocyanato-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCN=C=S
InChIInChI=1S/C10H20N2S/c1-3-7-12(8-4-2)9-5-6-11-10-13/h3-9H2,1-2H3
InChIKeyMTXVUPZRSQYCTK-UHFFFAOYSA-N
XLogP2.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.60
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

1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655
sodium;hydride;1-isothiocyanatododecane
CID 173360383
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533
N-ethyl-2-isothiocyanato-N-methylethanamine
CID 62640150
Tripropylamineborane
CID 21315686
N,N-dipropylpropan-1-amine;pentahydrochloride
CID 172789957
N,N-dipropylpropan-1-amine;propane
CID 174574210
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
N,N-dimethyl-N',N'-dipropylpropane-1,3-diamine
CID 89150859

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-N,N-dipropylpropan-1-amine?
The IUPAC name of 3-isothiocyanato-N,N-dipropylpropan-1-amine (CID 154188985) is 3-isothiocyanato-N,N-dipropylpropan-1-amine.
What is the SMILES notation for 3-isothiocyanato-N,N-dipropylpropan-1-amine?
The canonical SMILES for 3-isothiocyanato-N,N-dipropylpropan-1-amine is CCCN(CCC)CCCN=C=S.
What is the InChIKey of 3-isothiocyanato-N,N-dipropylpropan-1-amine?
The InChIKey is MTXVUPZRSQYCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-3-7-12(8-4-2)9-5-6-11-10-13/h3-9H2,1-2H3.
What are the key properties of 3-isothiocyanato-N,N-dipropylpropan-1-amine?
3-isothiocyanato-N,N-dipropylpropan-1-amine has a molecular weight of 200.35 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-N,N-dipropylpropan-1-amine is sourced from PubChem (CID 154188985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).