5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H15N3OS — CID 3021531

IUPAC5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1ccccc1NCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H15N3OS/c1-2-9-5-3-4-6-11(9)14-7-10-8-15-13(18)16-12(10)17/h3-6,8,14H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyLFPYNSBDKFPEPG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.61
Rot. Bonds4

About 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3021531) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3021531
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1ccccc1NCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H15N3OS/c1-2-9-5-3-4-6-11(9)14-7-10-8-15-13(18)16-12(10)17/h3-6,8,14H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyLFPYNSBDKFPEPG-UHFFFAOYSA-N
XLogP2.61
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677
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CID 13330680
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
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N-[(2-ethylphenyl)methyl]-3-iodo-2-methylaniline
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N-[(2-cyclopropylphenyl)methyl]-2-ethylaniline
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2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N-(2-ethylphenyl)methanethioamide
CID 21063997
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814
N-[(3,5-dichlorophenyl)methyl]-2-ethylaniline
CID 54920225
5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene
CID 174983819

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3021531) is 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCc1ccccc1NCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LFPYNSBDKFPEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-9-5-3-4-6-11(9)14-7-10-8-15-13(18)16-12(10)17/h3-6,8,14H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3021531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).