About 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea
1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea (PubChem CID 123474222) has the molecular formula C20H48N10S2
and a molecular weight of 492.81 g/mol. Its IUPAC name is 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea.
Molecular Properties
| Compound Name | 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea |
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| PubChem CID | 123474222 |
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| Molecular Formula | C20H48N10S2 |
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| Molecular Weight | 492.81 g/mol |
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| Exact Mass | 492.35 |
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| IUPAC Name | 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea |
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| SMILES | CCNC(=S)NC(CNC)(CNC)CNCCNCC(CNC)(CNC)NC(=S)NCC |
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| InChI | InChI=1S/C20H48N10S2/c1-7-27-17(31)29-19(11-21-3,12-22-4)15-25-9-10-26-16-20(13-23-5,14-24-6)30-18(32)28-8-2/h21-26H,7-16H2,1-6H3,(H2,27,29,31)(H2,28,30,32) |
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| InChIKey | DUAFXWQTISIFCY-UHFFFAOYSA-N |
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| XLogP | -2.51 |
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| TPSA | 120.30 Ų |
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| H-Bond Donors | 10 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.81 |
| LogP ≤ 5 | -2.51 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea (CID 123474222) is 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea is CCNC(=S)NC(CNC)(CNC)CNCCNCC(CNC)(CNC)NC(=S)NCC.
What is the InChIKey of 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea?
The InChIKey is DUAFXWQTISIFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H48N10S2/c1-7-27-17(31)29-19(11-21-3,12-22-4)15-25-9-10-26-16-20(13-23-5,14-24-6)30-18(32)28-8-2/h21-26H,7-16H2,1-6H3,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea?
1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea has a molecular weight of 492.81 g/mol, XLogP of -2.51, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea is sourced from PubChem (CID 123474222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).