N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine

C9H13N3S — CID 115642921

IUPACN-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ncc[nH]1
InChIInChI=1S/C9H13N3S/c1-2-6-13-7-5-10-8-9-11-3-4-12-9/h1,3-4,10H,5-8H2,(H,11,12)
InChIKeyADCLDKKLMUXIKB-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.87
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine

N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642921) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
PubChem CID115642921
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ncc[nH]1
InChIInChI=1S/C9H13N3S/c1-2-6-13-7-5-10-8-9-11-3-4-12-9/h1,3-4,10H,5-8H2,(H,11,12)
InChIKeyADCLDKKLMUXIKB-UHFFFAOYSA-N
XLogP0.87
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
CID 63001194
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115618886
3,3,3-trifluoro-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 63226322
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426205
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115632381

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine (CID 115642921) is N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
The InChIKey is ADCLDKKLMUXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-6-13-7-5-10-8-9-11-3-4-12-9/h1,3-4,10H,5-8H2,(H,11,12).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine?
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine has a molecular weight of 195.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).