1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea

C16H30N6O3S — CID 9093796

About 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea

1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea (PubChem CID 9093796) has the molecular formula C16H30N6O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea.

Molecular Properties

• Compound Name: 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea
• PubChem CID: 9093796
• Molecular Formula: C16H30N6O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.21
• IUPAC Name: 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea
• SMILES: COCCN(C(=S)NCCN(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H30N6O3S/c1-11(2)10-22-13(17)12(14(23)19-15(22)24)21(8-9-25-5)16(26)18-6-7-20(3)4/h11H,6-10,17H2,1-5H3,(H,18,26)(H,19,23,24)
• InChIKey: YGBBSJMYFJXOIE-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea?

The IUPAC name of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea (CID 9093796) is 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea.

What is the SMILES notation for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea?

The canonical SMILES for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea is COCCN(C(=S)NCCN(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea?

The InChIKey is YGBBSJMYFJXOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O3S/c1-11(2)10-22-13(17)12(14(23)19-15(22)24)21(8-9-25-5)16(26)18-6-7-20(3)4/h11H,6-10,17H2,1-5H3,(H,18,26)(H,19,23,24).

What are the key properties of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea?

1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea has a molecular weight of 386.52 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 9093796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).