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

C20H26FN7S — CID 17090861

IUPAC(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
SMILESCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN7S/c1-4-22-20(29)26-19(25-18-23-14(2)13-15(3)24-18)28-11-9-27(10-12-28)17-7-5-16(21)6-8-17/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,29)
InChIKeyOAZRJTBOJVCALW-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.72
Rot. Bonds3

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

(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea (PubChem CID 17090861) has the molecular formula C20H26FN7S and a molecular weight of 415.54 g/mol. Its IUPAC name is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea.

Molecular Properties

Compound Name(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
PubChem CID17090861
Molecular FormulaC20H26FN7S
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC Name(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
SMILESCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN7S/c1-4-22-20(29)26-19(25-18-23-14(2)13-15(3)24-18)28-11-9-27(10-12-28)17-7-5-16(21)6-8-17/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,29)
InChIKeyOAZRJTBOJVCALW-UHFFFAOYSA-N
XLogP2.72
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.72
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-ethylthiourea
CID 17078541
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(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-(3,5-dimethylphenyl)thiourea
CID 17078515
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
CID 21383498
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17091140
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea?
The IUPAC name of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea (CID 17090861) is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea.
What is the SMILES notation for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea?
The canonical SMILES for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea is CCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea?
The InChIKey is OAZRJTBOJVCALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7S/c1-4-22-20(29)26-19(25-18-23-14(2)13-15(3)24-18)28-11-9-27(10-12-28)17-7-5-16(21)6-8-17/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,29).
What are the key properties of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea?
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea has a molecular weight of 415.54 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea is sourced from PubChem (CID 17090861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).