2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide

C18H23N3O2S2 — CID 136686712

IUPAC2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H23N3O2S2/c1-4-15(17(23)20-14-9-7-6-8-12(14)3)25-18-19-13(11-24-5-2)10-16(22)21-18/h6-10,15H,4-5,11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyXRQMCSYNDMPKBQ-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.84
Rot. Bonds8

About 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 136686712) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID136686712
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H23N3O2S2/c1-4-15(17(23)20-14-9-7-6-8-12(14)3)25-18-19-13(11-24-5-2)10-16(22)21-18/h6-10,15H,4-5,11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyXRQMCSYNDMPKBQ-UHFFFAOYSA-N
XLogP3.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686702
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136686601
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686791
N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687368
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide (CID 136686712) is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide is CCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccccc2C)n1.
What is the InChIKey of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is XRQMCSYNDMPKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-4-15(17(23)20-14-9-7-6-8-12(14)3)25-18-19-13(11-24-5-2)10-16(22)21-18/h6-10,15H,4-5,11H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 377.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 136686712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).