(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea

C26H30FN7S — CID 17090838

IUPAC(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H30FN7S/c1-17-13-18(2)15-22(14-17)30-26(35)32-25(31-24-28-19(3)16-20(4)29-24)34-11-9-33(10-12-34)23-7-5-21(27)6-8-23/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyHVTIRWJAYLKCOD-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.84
Rot. Bonds3

About (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea

(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17090838) has the molecular formula C26H30FN7S and a molecular weight of 491.64 g/mol. Its IUPAC name is (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
PubChem CID17090838
Molecular FormulaC26H30FN7S
Molecular Weight491.64 g/mol
Exact Mass491.23
IUPAC Name(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H30FN7S/c1-17-13-18(2)15-22(14-17)30-26(35)32-25(31-24-28-19(3)16-20(4)29-24)34-11-9-33(10-12-34)23-7-5-21(27)6-8-23/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyHVTIRWJAYLKCOD-UHFFFAOYSA-N
XLogP4.84
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17078515
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
CID 17090861
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17091140
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17090336
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
CID 21383370
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The IUPAC name of (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (CID 17090838) is (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The canonical SMILES for (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is Cc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The InChIKey is HVTIRWJAYLKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7S/c1-17-13-18(2)15-22(14-17)30-26(35)32-25(31-24-28-19(3)16-20(4)29-24)34-11-9-33(10-12-34)23-7-5-21(27)6-8-23/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29,30,31,32,35).
What are the key properties of (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 491.64 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).