N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide

C21H25Cl2N5O4S — CID 4567016

About N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (PubChem CID 4567016) has the molecular formula C21H25Cl2N5O4S and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
• PubChem CID: 4567016
• Molecular Formula: C21H25Cl2N5O4S
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.10
• IUPAC Name: N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
• SMILES: COCCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33)
• InChIKey: RCKPYLMXQJBGEV-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 122.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (CID 4567016) is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is COCCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?

The InChIKey is RCKPYLMXQJBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33).

What are the key properties of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 4567016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).