[4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate

C15H27N7O2S — CID 137031823

About [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate

[4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate (PubChem CID 137031823) has the molecular formula C15H27N7O2S and a molecular weight of 369.50 g/mol. Its IUPAC name is [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate.

Molecular Properties

• Compound Name: [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate
• PubChem CID: 137031823
• Molecular Formula: C15H27N7O2S
• Molecular Weight: 369.50 g/mol
• Exact Mass: 369.19
• IUPAC Name: [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate
• SMILES: [H]/N=C(\N)SCCCC(=O)NCCCCNCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H27N7O2S/c1-11-9-13(24)22-15(21-11)20-10-18-6-2-3-7-19-12(23)5-4-8-25-14(16)17/h9,18H,2-8,10H2,1H3,(H3,16,17)(H,19,23)(H2,20,21,22,24)
• InChIKey: ICLYENSKOKEREC-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 148.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate?

The IUPAC name of [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate (CID 137031823) is [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate.

What is the SMILES notation for [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate?

The canonical SMILES for [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate is [H]/N=C(\N)SCCCC(=O)NCCCCNCNc1nc(C)cc(=O)[nH]1.

What is the InChIKey of [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate?

The InChIKey is ICLYENSKOKEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O2S/c1-11-9-13(24)22-15(21-11)20-10-18-6-2-3-7-19-12(23)5-4-8-25-14(16)17/h9,18H,2-8,10H2,1H3,(H3,16,17)(H,19,23)(H2,20,21,22,24).

What are the key properties of [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate?

[4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate has a molecular weight of 369.50 g/mol, XLogP of 0.34, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate is sourced from PubChem (CID 137031823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).