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

C21H25FN8S2 — CID 17090260

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN8S2/c1-13-10-14(2)27-20(26-13)29-19(23-8-9-32-11-18-15(3)24-12-25-18)30-21(31)28-17-6-4-16(22)5-7-17/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,25)(H3,23,26,27,28,29,30,31)
InChIKeyHZBOFBFIVVPIPN-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.95
Rot. Bonds7

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea (PubChem CID 17090260) has the molecular formula C21H25FN8S2 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
PubChem CID17090260
Molecular FormulaC21H25FN8S2
Molecular Weight472.62 g/mol
Exact Mass472.16
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN8S2/c1-13-10-14(2)27-20(26-13)29-19(23-8-9-32-11-18-15(3)24-12-25-18)30-21(31)28-17-6-4-16(22)5-7-17/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,25)(H3,23,26,27,28,29,30,31)
InChIKeyHZBOFBFIVVPIPN-UHFFFAOYSA-N
XLogP3.95
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.95
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-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
CID 17090251
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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089673
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea (CID 17090260) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea is Cc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is HZBOFBFIVVPIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN8S2/c1-13-10-14(2)27-20(26-13)29-19(23-8-9-32-11-18-15(3)24-12-25-18)30-21(31)28-17-6-4-16(22)5-7-17/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,25)(H3,23,26,27,28,29,30,31).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 472.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 17090260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).