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

C19H24ClN7S — CID 17090404

IUPAC(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
SMILESCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClN7S/c1-13-11-14(2)23-17(22-13)24-18(25-19(28)21-3)27-9-7-26(8-10-27)16-6-4-5-15(20)12-16/h4-6,11-12H,7-10H2,1-3H3,(H2,21,22,23,24,25,28)
InChIKeyDVWLTMYQGXONMI-UHFFFAOYSA-N
MW417.97 g/mol
LogP2.84
Rot. Bonds2

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

(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea (PubChem CID 17090404) has the molecular formula C19H24ClN7S and a molecular weight of 417.97 g/mol. Its IUPAC name is (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea.

Molecular Properties

Compound Name(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
PubChem CID17090404
Molecular FormulaC19H24ClN7S
Molecular Weight417.97 g/mol
Exact Mass417.15
IUPAC Name(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
SMILESCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClN7S/c1-13-11-14(2)23-17(22-13)24-18(25-19(28)21-3)27-9-7-26(8-10-27)16-6-4-5-15(20)12-16/h4-6,11-12H,7-10H2,1-3H3,(H2,21,22,23,24,25,28)
InChIKeyDVWLTMYQGXONMI-UHFFFAOYSA-N
XLogP2.84
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.84
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

(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(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
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
CID 17090861
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090681
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
4-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
CID 17017767
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-cyclopropylthiourea
CID 17090902

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea?
The IUPAC name of (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea (CID 17090404) is (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea.
What is the SMILES notation for (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea?
The canonical SMILES for (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea is CNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea?
The InChIKey is DVWLTMYQGXONMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7S/c1-13-11-14(2)23-17(22-13)24-18(25-19(28)21-3)27-9-7-26(8-10-27)16-6-4-5-15(20)12-16/h4-6,11-12H,7-10H2,1-3H3,(H2,21,22,23,24,25,28).
What are the key properties of (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea?
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea has a molecular weight of 417.97 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea is sourced from PubChem (CID 17090404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).