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

C13H14N4O3S2 — CID 135432603

IUPACN'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1C
InChIInChI=1S/C13H14N4O3S2/c1-7-8(2)14-13(15-11(7)19)22-6-10(18)16-17-12(20)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,16,18)(H,17,20)(H,14,15,19)
InChIKeyKPPASEJWTLWHNK-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.00
Rot. Bonds4

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

N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 135432603) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
PubChem CID135432603
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC NameN'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1C
InChIInChI=1S/C13H14N4O3S2/c1-7-8(2)14-13(15-11(7)19)22-6-10(18)16-17-12(20)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,16,18)(H,17,20)(H,14,15,19)
InChIKeyKPPASEJWTLWHNK-UHFFFAOYSA-N
XLogP1.00
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 135432603) is N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is Cc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1C.
What is the InChIKey of N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is KPPASEJWTLWHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-7-8(2)14-13(15-11(7)19)22-6-10(18)16-17-12(20)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,16,18)(H,17,20)(H,14,15,19).
What are the key properties of N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?
N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 338.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 135432603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).