(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea

C27H28F3N7O2S — CID 17090991

IUPAC(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H28F3N7O2S/c1-17-13-18(2)32-24(31-17)34-25(35-26(40)33-21-6-4-20(5-7-21)27(28,29)30)37-11-9-36(10-12-37)15-19-3-8-22-23(14-19)39-16-38-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,31,32,33,34,35,40)
InChIKeyLPGYZNXVYSWYSL-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.82
Rot. Bonds4

About (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea

(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17090991) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17090991
Molecular FormulaC27H28F3N7O2S
Molecular Weight571.63 g/mol
Exact Mass571.20
IUPAC Name(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H28F3N7O2S/c1-17-13-18(2)32-24(31-17)34-25(35-26(40)33-21-6-4-20(5-7-21)27(28,29)30)37-11-9-36(10-12-37)15-19-3-8-22-23(14-19)39-16-38-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,31,32,33,34,35,40)
InChIKeyLPGYZNXVYSWYSL-UHFFFAOYSA-N
XLogP4.82
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.82
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

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
CID 17090337
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17090336
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17090354
1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea
CID 135610009
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109320091
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
CID 17090341
1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3542904
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17090991) is (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LPGYZNXVYSWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-17-13-18(2)32-24(31-17)34-25(35-26(40)33-21-6-4-20(5-7-21)27(28,29)30)37-11-9-36(10-12-37)15-19-3-8-22-23(14-19)39-16-38-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,31,32,33,34,35,40).
What are the key properties of (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea?
(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 571.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17090991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).