(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea

C25H27N7O3S — CID 17090941

IUPAC(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
SMILESCC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C25H27N7O3S/c1-16-15-17(2)27-23(26-16)29-24(30-25(36)28-20-8-6-19(7-9-20)18(3)33)32-12-10-31(11-13-32)22(34)21-5-4-14-35-21/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29,30,36)
InChIKeyWFVMXFYUQPUALG-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.51
Rot. Bonds4

About (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea

(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17090941) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
PubChem CID17090941
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
SMILESCC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C25H27N7O3S/c1-16-15-17(2)27-23(26-16)29-24(30-25(36)28-20-8-6-19(7-9-20)18(3)33)32-12-10-31(11-13-32)22(34)21-5-4-14-35-21/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29,30,36)
InChIKeyWFVMXFYUQPUALG-UHFFFAOYSA-N
XLogP3.51
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090943
N-(4-acetylphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 2204977
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771540
[4-[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109332113
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-[2-(cyclopropylamino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109319711
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771543
[4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110854718
1-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 109326746
N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111168643

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The IUPAC name of (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea (CID 17090941) is (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The canonical SMILES for (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea is CC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The InChIKey is WFVMXFYUQPUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-16-15-17(2)27-23(26-16)29-24(30-25(36)28-20-8-6-19(7-9-20)18(3)33)32-12-10-31(11-13-32)22(34)21-5-4-14-35-21/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29,30,36).
What are the key properties of (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 505.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17090941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).