2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine

C10H13N3S — CID 115642883

IUPAC2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESC#CCSCCNCc1cncnc1
InChIInChI=1S/C10H13N3S/c1-2-4-14-5-3-11-6-10-7-12-9-13-8-10/h1,7-9,11H,3-6H2
InChIKeyDZZYYDSRALCELP-UHFFFAOYSA-N
MW207.30 g/mol
LogP0.93
Rot. Bonds6

About 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine

2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine (PubChem CID 115642883) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
PubChem CID115642883
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESC#CCSCCNCc1cncnc1
InChIInChI=1S/C10H13N3S/c1-2-4-14-5-3-11-6-10-7-12-9-13-8-10/h1,7-9,11H,3-6H2
InChIKeyDZZYYDSRALCELP-UHFFFAOYSA-N
XLogP0.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62997720
2-tert-butylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115614461
N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115682744
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115642921
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
CID 103823533
5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
CID 102975894
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The IUPAC name of 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine (CID 115642883) is 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The canonical SMILES for 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine is C#CCSCCNCc1cncnc1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The InChIKey is DZZYYDSRALCELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-4-14-5-3-11-6-10-7-12-9-13-8-10/h1,7-9,11H,3-6H2.
What are the key properties of 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine has a molecular weight of 207.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine is sourced from PubChem (CID 115642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).