1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea

C23H30N8S2 — CID 17090251

IUPAC1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N/C(=N\CCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C23H30N8S2/c1-14-8-15(2)10-19(9-14)29-23(32)31-21(30-22-27-16(3)11-17(4)28-22)24-6-7-33-12-20-18(5)25-13-26-20/h8-11,13H,6-7,12H2,1-5H3,(H,25,26)(H3,24,27,28,29,30,31,32)
InChIKeyWSNSLZYSMQDVPC-UHFFFAOYSA-N
MW482.68 g/mol
LogP4.43
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea

1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea (PubChem CID 17090251) has the molecular formula C23H30N8S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
PubChem CID17090251
Molecular FormulaC23H30N8S2
Molecular Weight482.68 g/mol
Exact Mass482.20
IUPAC Name1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N/C(=N\CCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C23H30N8S2/c1-14-8-15(2)10-19(9-14)29-23(32)31-21(30-22-27-16(3)11-17(4)28-22)24-6-7-33-12-20-18(5)25-13-26-20/h8-11,13H,6-7,12H2,1-5H3,(H,25,26)(H3,24,27,28,29,30,31,32)
InChIKeyWSNSLZYSMQDVPC-UHFFFAOYSA-N
XLogP4.43
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.68
LogP ≤ 54.43
H-Bond Donors ≤ 54
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090260
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
CID 17090256
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17090274
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17089973
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089216
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089867
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 16584027
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089502

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea (CID 17090251) is 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea is Cc1cc(C)cc(NC(=S)N/C(=N\CCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?
The InChIKey is WSNSLZYSMQDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8S2/c1-14-8-15(2)10-19(9-14)29-23(32)31-21(30-22-27-16(3)11-17(4)28-22)24-6-7-33-12-20-18(5)25-13-26-20/h8-11,13H,6-7,12H2,1-5H3,(H,25,26)(H3,24,27,28,29,30,31,32).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea has a molecular weight of 482.68 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17090251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).