N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide

C19H18N4O3S2 — CID 135724456

IUPACN'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H18N4O3S2/c1-12-14(10-13-6-3-2-4-7-13)17(25)21-19(20-12)28-11-16(24)22-23-18(26)15-8-5-9-27-15/h2-9H,10-11H2,1H3,(H,22,24)(H,23,26)(H,20,21,25)
InChIKeyRSIHFKSZEMQXMT-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.28
Rot. Bonds6

About N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide

N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 135724456) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
PubChem CID135724456
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H18N4O3S2/c1-12-14(10-13-6-3-2-4-7-13)17(25)21-19(20-12)28-11-16(24)22-23-18(26)15-8-5-9-27-15/h2-9H,10-11H2,1H3,(H,22,24)(H,23,26)(H,20,21,25)
InChIKeyRSIHFKSZEMQXMT-UHFFFAOYSA-N
XLogP2.28
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 135457138
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 135963842
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 135439347
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
N'-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]thiophene-2-carbohydrazide
CID 5199833
N'-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 5134152
N'-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 2563953
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
N'-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]thiophene-2-carbohydrazide
CID 7427701

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 135724456) is N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is Cc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is RSIHFKSZEMQXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-14(10-13-6-3-2-4-7-13)17(25)21-19(20-12)28-11-16(24)22-23-18(26)15-8-5-9-27-15/h2-9H,10-11H2,1H3,(H,22,24)(H,23,26)(H,20,21,25).
What are the key properties of N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 414.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 135724456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).