1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

C17H37N9S2 — CID 88871351

About 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (PubChem CID 88871351) has the molecular formula C17H37N9S2 and a molecular weight of 431.68 g/mol. Its IUPAC name is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

Molecular Properties

• Compound Name: 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
• PubChem CID: 88871351
• Molecular Formula: C17H37N9S2
• Molecular Weight: 431.68 g/mol
• Exact Mass: 431.26
• IUPAC Name: 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
• SMILES: CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCNCCCCNCCCN
• InChI: InChI=1S/C17H37N9S2/c1-14(23-25-16(27)19-3)15(2)24-26-17(28)22-13-7-12-21-10-5-4-9-20-11-6-8-18/h20-21H,4-13,18H2,1-3H3,(H2,19,25,27)(H2,22,26,28)/b23-14+,24-15+
• InChIKey: UTIOCDFYMSPEFK-OZEVPFDHSA-N
• XLogP: -0.01
• TPSA: 122.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.68
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (CID 88871351) is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

What is the SMILES notation for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The canonical SMILES for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCNCCCCNCCCN.

What is the InChIKey of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The InChIKey is UTIOCDFYMSPEFK-OZEVPFDHSA-N. The full InChI is InChI=1S/C17H37N9S2/c1-14(23-25-16(27)19-3)15(2)24-26-17(28)22-13-7-12-21-10-5-4-9-20-11-6-8-18/h20-21H,4-13,18H2,1-3H3,(H2,19,25,27)(H2,22,26,28)/b23-14+,24-15+.

What are the key properties of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea has a molecular weight of 431.68 g/mol, XLogP of -0.01, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 88871351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).