2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide

About 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide

2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide (PubChem CID 42924907) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide.

Molecular Properties

Compound Name	2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
PubChem CID	42924907
Molecular Formula	C18H24N4O3S2
Molecular Weight	408.55 g/mol
Exact Mass	408.13
IUPAC Name	2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
SMILES	CC(C)C(=O)NNC(=O)C(C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChI	InChI=1S/C18H24N4O3S2/c1-9(2)15(23)21-22-16(24)10(3)26-8-13-19-17(25)14-11-6-4-5-7-12(11)27-18(14)20-13/h9-10H,4-8H2,1-3H3,(H,21,23)(H,22,24)(H,19,20,25)
InChIKey	XNUJASBAWJDBFI-UHFFFAOYSA-N
XLogP	2.29
TPSA	103.95 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide?

The IUPAC name of 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide (CID 42924907) is 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide.

What is the SMILES notation for 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide?

The canonical SMILES for 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide is CC(C)C(=O)NNC(=O)C(C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide?

The InChIKey is XNUJASBAWJDBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-9(2)15(23)21-22-16(24)10(3)26-8-13-19-17(25)14-11-6-4-5-7-12(11)27-18(14)20-13/h9-10H,4-8H2,1-3H3,(H,21,23)(H,22,24)(H,19,20,25).

What are the key properties of 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide?

2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide has a molecular weight of 408.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide is sourced from PubChem (CID 42924907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).