1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

C35H55N9O3S — CID 161346303

About 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 161346303) has the molecular formula C35H55N9O3S and a molecular weight of 681.95 g/mol. Its IUPAC name is 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
• PubChem CID: 161346303
• Molecular Formula: C35H55N9O3S
• Molecular Weight: 681.95 g/mol
• Exact Mass: 681.41
• IUPAC Name: 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
• SMILES: CC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CSCc1ccc(NC(=O)NC(C)(C)C)c(OCCCN)c1
• InChI: InChI=1S/C19H28N6O.C16H27N3O2S/c1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21;1-16(2,3)19-15(20)18-13-7-6-12(11-22-4)10-14(13)21-9-5-8-17/h5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26);6-7,10H,5,8-9,11,17H2,1-4H3,(H2,18,19,20)
• InChIKey: VNILCXIRQMDESU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 198.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.95
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?

The IUPAC name of 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (CID 161346303) is 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CSCc1ccc(NC(=O)NC(C)(C)C)c(OCCCN)c1.

What is the InChIKey of 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?

The InChIKey is VNILCXIRQMDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C16H27N3O2S/c1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21;1-16(2,3)19-15(20)18-13-7-6-12(11-22-4)10-14(13)21-9-5-8-17/h5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26);6-7,10H,5,8-9,11,17H2,1-4H3,(H2,18,19,20).

What are the key properties of 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?

1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 681.95 g/mol, XLogP of 4.68, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 161346303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).