(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine

C12H20N2S — CID 115694058

IUPAC(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cnc(C(C)C)s1
InChIInChI=1S/C12H20N2S/c1-4-5-6-7-13-8-11-9-14-12(15-11)10(2)3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyGZNAKWDPQBJYCV-SNAWJCMRSA-N
MW224.37 g/mol
LogP3.32
Rot. Bonds6

About (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine

(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine (PubChem CID 115694058) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
PubChem CID115694058
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cnc(C(C)C)s1
InChIInChI=1S/C12H20N2S/c1-4-5-6-7-13-8-11-9-14-12(15-11)10(2)3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyGZNAKWDPQBJYCV-SNAWJCMRSA-N
XLogP3.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2-Ethyl-1,3-thiazol-5-yl)methyl](methyl)amine
CID 50987848
N,2-Dimethyl-5-thiazolemethanamine
CID 20312952
(2-(2-Methylpropyl)-1,3-thiazol-5-yl)methanamine
CID 57487274
2-(5-Methyl-1,3-thiazol-2-yl)propan-1-amine
CID 24274474
(2-Ethyl-1,3-thiazol-5-yl)methanamine
CID 60983127
[(2-Chloro-1,3-thiazol-5-yl)methyl](2-methylpropyl)amine hydrochloride
CID 154814392
1-[2-(Propan-2-yl)-1,3-thiazol-5-yl]methanamine dihydrochloride
CID 155973688
(2-Isopropylthiazol-5-yl)methanamine
CID 24278411
N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
CID 130390600
[2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1,3-thiazol-5-yl]methanamine
CID 145277402
2,2,2-trifluoro-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]ethanamine
CID 156060729
N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 61392600

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine (CID 115694058) is (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cnc(C(C)C)s1.
What is the InChIKey of (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
The InChIKey is GZNAKWDPQBJYCV-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20N2S/c1-4-5-6-7-13-8-11-9-14-12(15-11)10(2)3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine?
(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine has a molecular weight of 224.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115694058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).