(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine

C12H11N3OS — CID 135910618

IUPAC(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
SMILESO/N=C\c1ccnc(SCc2ccccc2)n1
InChIInChI=1S/C12H11N3OS/c16-14-8-11-6-7-13-12(15-11)17-9-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-8-
InChIKeySKCYJOXCCAQCBI-ZSOIEALJSA-N
MW245.31 g/mol
LogP2.58
Rot. Bonds4

About (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine

(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine (PubChem CID 135910618) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
PubChem CID135910618
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
SMILESO/N=C\c1ccnc(SCc2ccccc2)n1
InChIInChI=1S/C12H11N3OS/c16-14-8-11-6-7-13-12(15-11)17-9-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-8-
InChIKeySKCYJOXCCAQCBI-ZSOIEALJSA-N
XLogP2.58
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanylpyrimidine-4-carbonitrile
CID 107551302
2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136831568
N-[(6-benzylsulfanyl-2-methyl-3-pyridinyl)methylidene]hydroxylamine
CID 131847143
N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
CID 46209502
2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
CID 3696050
N-[[6-[(E)-hydroxyiminomethyl]-2-pyridinyl]methylidene]hydroxylamine
CID 135678754
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136817653
2-(pyridin-4-ylmethylsulfanyl)pyrimidine
CID 13232441
2-benzylsulfanyl-4-chloro-5-iodopyrimidine
CID 91469234
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine (CID 135910618) is (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine is O/N=C\c1ccnc(SCc2ccccc2)n1.
What is the InChIKey of (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine?
The InChIKey is SKCYJOXCCAQCBI-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-14-8-11-6-7-13-12(15-11)17-9-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-8-.
What are the key properties of (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine?
(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine has a molecular weight of 245.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135910618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).