1-isothiocyanatoethanamine

C3H6N2S — CID 18704976

IUPAC1-isothiocyanatoethanamine
SMILESCC(N)N=C=S
InChIInChI=1S/C3H6N2S/c1-3(4)5-2-6/h3H,4H2,1H3
InChIKeyBJBGJNMTUOANNB-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.39
Rot. Bonds1

About 1-isothiocyanatoethanamine

1-isothiocyanatoethanamine (PubChem CID 18704976) has the molecular formula C3H6N2S and a molecular weight of 102.16 g/mol. Its IUPAC name is 1-isothiocyanatoethanamine.

Molecular Properties

Compound Name1-isothiocyanatoethanamine
PubChem CID18704976
Molecular FormulaC3H6N2S
Molecular Weight102.16 g/mol
Exact Mass102.03
IUPAC Name1-isothiocyanatoethanamine
SMILESCC(N)N=C=S
InChIInChI=1S/C3H6N2S/c1-3(4)5-2-6/h3H,4H2,1H3
InChIKeyBJBGJNMTUOANNB-UHFFFAOYSA-N
XLogP0.39
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
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

1-iodo-1-isothiocyanato-2-methylpropane
CID 88781498
1-bromo-1-isothiocyanatoethane
CID 19069709
1-iodo-1-isothiocyanatoethane
CID 19069723
(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
CID 159167098
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
2-isothiocyanatopropanoic acid
CID 53430545
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
CID 130573901
1-isothiocyanatoethyl acetate
CID 87196240
4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
CID 163962937
(1-chloro-2-isothiocyanatopropyl)benzene
CID 12697698

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatoethanamine?
The IUPAC name of 1-isothiocyanatoethanamine (CID 18704976) is 1-isothiocyanatoethanamine.
What is the SMILES notation for 1-isothiocyanatoethanamine?
The canonical SMILES for 1-isothiocyanatoethanamine is CC(N)N=C=S.
What is the InChIKey of 1-isothiocyanatoethanamine?
The InChIKey is BJBGJNMTUOANNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2S/c1-3(4)5-2-6/h3H,4H2,1H3.
What are the key properties of 1-isothiocyanatoethanamine?
1-isothiocyanatoethanamine has a molecular weight of 102.16 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatoethanamine is sourced from PubChem (CID 18704976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).