1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea

C28H28FN7S — CID 17088942

IUPAC1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(F)cc2)NC(=S)Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H28FN7S/c1-19-18-20(2)32-27(31-19)35-26(30-17-16-21-8-10-22(29)11-9-21)36-28(37)34-25-14-12-24(13-15-25)33-23-6-4-3-5-7-23/h3-15,18,33H,16-17H2,1-2H3,(H3,30,31,32,34,35,36,37)
InChIKeyCNWDLCANIIHBLZ-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.97
Rot. Bonds7

About 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea

1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea (PubChem CID 17088942) has the molecular formula C28H28FN7S and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
PubChem CID17088942
Molecular FormulaC28H28FN7S
Molecular Weight513.65 g/mol
Exact Mass513.21
IUPAC Name1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(F)cc2)NC(=S)Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H28FN7S/c1-19-18-20(2)32-27(31-19)35-26(30-17-16-21-8-10-22(29)11-9-21)36-28(37)34-25-14-12-24(13-15-25)33-23-6-4-3-5-7-23/h3-15,18,33H,16-17H2,1-2H3,(H3,30,31,32,34,35,36,37)
InChIKeyCNWDLCANIIHBLZ-UHFFFAOYSA-N
XLogP5.97
TPSA86.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
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'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090060
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088935
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17090155
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
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089478
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090260

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea (CID 17088942) is 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/CCc2ccc(F)cc2)NC(=S)Nc2ccc(Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea?
The InChIKey is CNWDLCANIIHBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7S/c1-19-18-20(2)32-27(31-19)35-26(30-17-16-21-8-10-22(29)11-9-21)36-28(37)34-25-14-12-24(13-15-25)33-23-6-4-3-5-7-23/h3-15,18,33H,16-17H2,1-2H3,(H3,30,31,32,34,35,36,37).
What are the key properties of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea?
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea has a molecular weight of 513.65 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).