1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C20H19F3N6OS — CID 17089648

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccco2)NC(=S)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H19F3N6OS/c1-12-10-13(2)26-18(25-12)28-17(24-11-16-4-3-9-30-16)29-19(31)27-15-7-5-14(6-8-15)20(21,22)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,28,29,31)
InChIKeyQDYFOWWNOOFSMG-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.66
Rot. Bonds4

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17089648) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17089648
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccco2)NC(=S)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H19F3N6OS/c1-12-10-13(2)26-18(25-12)28-17(24-11-16-4-3-9-30-16)29-19(31)27-15-7-5-14(6-8-15)20(21,22)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,28,29,31)
InChIKeyQDYFOWWNOOFSMG-UHFFFAOYSA-N
XLogP4.66
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.66
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089041
dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089641
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089881
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089609
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 16584044
methyl 4-[[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089388

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17089648) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)nc(N/C(=N/Cc2ccco2)NC(=S)Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QDYFOWWNOOFSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-12-10-13(2)26-18(25-12)28-17(24-11-16-4-3-9-30-16)29-19(31)27-15-7-5-14(6-8-15)20(21,22)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,28,29,31).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 448.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17089648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).