1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

C15H25N7OS — CID 122571066

IUPAC1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1[nH]cnc1CSCCNC(=O)N(C)Cc1nncn1C(C)C
InChIInChI=1S/C15H25N7OS/c1-11(2)22-10-19-20-14(22)7-21(4)15(23)16-5-6-24-8-13-12(3)17-9-18-13/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,18)
InChIKeyMYOUTOATPVANFD-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.97
Rot. Bonds8

About 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 122571066) has the molecular formula C15H25N7OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID122571066
Molecular FormulaC15H25N7OS
Molecular Weight351.48 g/mol
Exact Mass351.18
IUPAC Name1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1[nH]cnc1CSCCNC(=O)N(C)Cc1nncn1C(C)C
InChIInChI=1S/C15H25N7OS/c1-11(2)22-10-19-20-14(22)7-21(4)15(23)16-5-6-24-8-13-12(3)17-9-18-13/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,18)
InChIKeyMYOUTOATPVANFD-UHFFFAOYSA-N
XLogP1.97
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 122571066) is 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is Cc1[nH]cnc1CSCCNC(=O)N(C)Cc1nncn1C(C)C.
What is the InChIKey of 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is MYOUTOATPVANFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7OS/c1-11(2)22-10-19-20-14(22)7-21(4)15(23)16-5-6-24-8-13-12(3)17-9-18-13/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,18).
What are the key properties of 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 351.48 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 122571066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).