3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine

C13H14N4O2S — CID 170878814

IUPAC3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
SMILESNCCCc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2S/c14-6-1-3-10-4-5-12(11(9-10)17(18)19)20-13-15-7-2-8-16-13/h2,4-5,7-9H,1,3,6,14H2
InChIKeyHQQRIOKYYKCUFS-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.43
Rot. Bonds6

About 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine

3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine (PubChem CID 170878814) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
PubChem CID170878814
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
SMILESNCCCc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2S/c14-6-1-3-10-4-5-12(11(9-10)17(18)19)20-13-15-7-2-8-16-13/h2,4-5,7-9H,1,3,6,14H2
InChIKeyHQQRIOKYYKCUFS-UHFFFAOYSA-N
XLogP2.43
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
3-quinolin-7-ylpropan-1-amine
CID 55268089
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
CID 158931169
3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine?
The IUPAC name of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine (CID 170878814) is 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine?
The canonical SMILES for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine is NCCCc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine?
The InChIKey is HQQRIOKYYKCUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-6-1-3-10-4-5-12(11(9-10)17(18)19)20-13-15-7-2-8-16-13/h2,4-5,7-9H,1,3,6,14H2.
What are the key properties of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine?
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine has a molecular weight of 290.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 170878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).