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

C14H22N6OS — CID 13499406

IUPAC1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
SMILESCc1[nH]cnc1CSCCNC(=O)NCCCc1cnc[nH]1
InChIInChI=1S/C14H22N6OS/c1-11-13(20-10-18-11)8-22-6-5-17-14(21)16-4-2-3-12-7-15-9-19-12/h7,9-10H,2-6,8H2,1H3,(H,15,19)(H,18,20)(H2,16,17,21)
InChIKeyODOGJOLRXWISFI-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.61
Rot. Bonds9

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

1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea (PubChem CID 13499406) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
PubChem CID13499406
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
SMILESCc1[nH]cnc1CSCCNC(=O)NCCCc1cnc[nH]1
InChIInChI=1S/C14H22N6OS/c1-11-13(20-10-18-11)8-22-6-5-17-14(21)16-4-2-3-12-7-15-9-19-12/h7,9-10H,2-6,8H2,1H3,(H,15,19)(H,18,20)(H2,16,17,21)
InChIKeyODOGJOLRXWISFI-UHFFFAOYSA-N
XLogP1.61
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 13499361
1-[3-(1H-imidazol-5-yl)propyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propyl]guanidine
CID 19830954
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72852334
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
CID 57083920
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 119063605
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]morpholine-2-carboxamide
CID 56895496
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea (CID 13499406) is 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea is Cc1[nH]cnc1CSCCNC(=O)NCCCc1cnc[nH]1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea?
The InChIKey is ODOGJOLRXWISFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-11-13(20-10-18-11)8-22-6-5-17-14(21)16-4-2-3-12-7-15-9-19-12/h7,9-10H,2-6,8H2,1H3,(H,15,19)(H,18,20)(H2,16,17,21).
What are the key properties of 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea?
1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea has a molecular weight of 322.44 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea is sourced from PubChem (CID 13499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).