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

C15H20N4OS2 — CID 17322119

IUPAC1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCOc1ccccc1NC(=S)NCCSCc1nc[nH]c1C
InChIInChI=1S/C15H20N4OS2/c1-11-13(18-10-17-11)9-22-8-7-16-15(21)19-12-5-3-4-6-14(12)20-2/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,16,19,21)
InChIKeyLYNVEQLORZZANF-UHFFFAOYSA-N
MW336.49 g/mol
LogP2.95
Rot. Bonds7

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

1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea (PubChem CID 17322119) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
PubChem CID17322119
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCOc1ccccc1NC(=S)NCCSCc1nc[nH]c1C
InChIInChI=1S/C15H20N4OS2/c1-11-13(18-10-17-11)9-22-8-7-16-15(21)19-12-5-3-4-6-14(12)20-2/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,16,19,21)
InChIKeyLYNVEQLORZZANF-UHFFFAOYSA-N
XLogP2.95
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.95
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
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
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
CID 74229490
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 4536659
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea (CID 17322119) is 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea is COc1ccccc1NC(=S)NCCSCc1nc[nH]c1C.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
The InChIKey is LYNVEQLORZZANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-11-13(18-10-17-11)9-22-8-7-16-15(21)19-12-5-3-4-6-14(12)20-2/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,16,19,21).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea?
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea has a molecular weight of 336.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 17322119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).