ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

C18H28N10O2S — CID 3330651

IUPACethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCNc1nc(NCC)nc(NC(=S)NNc2nc3c(n2C(=O)OCC)CCCC3)n1
InChIInChI=1S/C18H28N10O2S/c1-4-19-13-22-14(20-5-2)24-15(23-13)25-17(31)27-26-16-21-11-9-7-8-10-12(11)28(16)18(29)30-6-3/h4-10H2,1-3H3,(H,21,26)(H4,19,20,22,23,24,25,27,31)
InChIKeyCCUYWPBCXWYYGX-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.13
Rot. Bonds8

About ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (PubChem CID 3330651) has the molecular formula C18H28N10O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
PubChem CID3330651
Molecular FormulaC18H28N10O2S
Molecular Weight448.56 g/mol
Exact Mass448.21
IUPAC Nameethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCNc1nc(NCC)nc(NC(=S)NNc2nc3c(n2C(=O)OCC)CCCC3)n1
InChIInChI=1S/C18H28N10O2S/c1-4-19-13-22-14(20-5-2)24-15(23-13)25-17(31)27-26-16-21-11-9-7-8-10-12(11)28(16)18(29)30-6-3/h4-10H2,1-3H3,(H,21,26)(H4,19,20,22,23,24,25,27,31)
InChIKeyCCUYWPBCXWYYGX-UHFFFAOYSA-N
XLogP2.13
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (CID 3330651) is ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is CCNc1nc(NCC)nc(NC(=S)NNc2nc3c(n2C(=O)OCC)CCCC3)n1.
What is the InChIKey of ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The InChIKey is CCUYWPBCXWYYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N10O2S/c1-4-19-13-22-14(20-5-2)24-15(23-13)25-17(31)27-26-16-21-11-9-7-8-10-12(11)28(16)18(29)30-6-3/h4-10H2,1-3H3,(H,21,26)(H4,19,20,22,23,24,25,27,31).
What are the key properties of ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 2.13, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]carbamothioyl]hydrazinyl]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is sourced from PubChem (CID 3330651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).