3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride

C12H16ClN3S2 — CID 17123333

IUPAC3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride
SMILESCl.c1cnc(SCCCNCc2cccs2)nc1
InChIInChI=1S/C12H15N3S2.ClH/c1-4-11(16-8-1)10-13-5-3-9-17-12-14-6-2-7-15-12;/h1-2,4,6-8,13H,3,5,9-10H2;1H
InChIKeyHBASNVBANLRLNS-UHFFFAOYSA-N
MW301.87 g/mol
LogP3.23
Rot. Bonds7

About 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride

3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride (PubChem CID 17123333) has the molecular formula C12H16ClN3S2 and a molecular weight of 301.87 g/mol. Its IUPAC name is 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride
PubChem CID17123333
Molecular FormulaC12H16ClN3S2
Molecular Weight301.87 g/mol
Exact Mass301.05
IUPAC Name3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride
SMILESCl.c1cnc(SCCCNCc2cccs2)nc1
InChIInChI=1S/C12H15N3S2.ClH/c1-4-11(16-8-1)10-13-5-3-9-17-12-14-6-2-7-15-12;/h1-2,4,6-8,13H,3,5,9-10H2;1H
InChIKeyHBASNVBANLRLNS-UHFFFAOYSA-N
XLogP3.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyrimidin-2-ylsulfanylethyl)-2-thiophen-2-ylethanamine
CID 62578414
3-pyridin-4-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 114289826
2-[3-(thiophen-2-ylmethylamino)propylamino]ethanol;dihydrochloride
CID 17213960
N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 4719998
2-phenylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 60664664
N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498234
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 61151397
2-propan-2-ylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62579080
N'-cyclopentyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 142036010
1-(2-chloro-3-pyridinyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 115604829

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride (CID 17123333) is 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride is Cl.c1cnc(SCCCNCc2cccs2)nc1.
What is the InChIKey of 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride?
The InChIKey is HBASNVBANLRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2.ClH/c1-4-11(16-8-1)10-13-5-3-9-17-12-14-6-2-7-15-12;/h1-2,4,6-8,13H,3,5,9-10H2;1H.
What are the key properties of 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride?
3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride has a molecular weight of 301.87 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 17123333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).