(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea

C26H30ClN7S — CID 17090341

IUPAC(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C26H30ClN7S/c1-18-9-10-23(22(27)15-18)30-26(35)32-25(31-24-28-19(2)16-20(3)29-24)34-13-11-33(12-14-34)17-21-7-5-4-6-8-21/h4-10,15-16H,11-14,17H2,1-3H3,(H2,28,29,30,31,32,35)
InChIKeyNEDUKJKYQVVBFV-UHFFFAOYSA-N
MW508.10 g/mol
LogP5.04
Rot. Bonds4

About (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea (PubChem CID 17090341) has the molecular formula C26H30ClN7S and a molecular weight of 508.10 g/mol. Its IUPAC name is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
PubChem CID17090341
Molecular FormulaC26H30ClN7S
Molecular Weight508.10 g/mol
Exact Mass507.20
IUPAC Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C26H30ClN7S/c1-18-9-10-23(22(27)15-18)30-26(35)32-25(31-24-28-19(2)16-20(3)29-24)34-13-11-33(12-14-34)17-21-7-5-4-6-8-21/h4-10,15-16H,11-14,17H2,1-3H3,(H2,28,29,30,31,32,35)
InChIKeyNEDUKJKYQVVBFV-UHFFFAOYSA-N
XLogP5.04
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.10
LogP ≤ 55.04
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-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-(2,3-dimethylphenyl)thiourea
CID 17090352
(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-chloro-4-fluorophenyl)thiourea
CID 17090354
(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
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090896
(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
(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
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090681

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea?
The IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea (CID 17090341) is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea?
The canonical SMILES for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea?
The InChIKey is NEDUKJKYQVVBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7S/c1-18-9-10-23(22(27)15-18)30-26(35)32-25(31-24-28-19(2)16-20(3)29-24)34-13-11-33(12-14-34)17-21-7-5-4-6-8-21/h4-10,15-16H,11-14,17H2,1-3H3,(H2,28,29,30,31,32,35).
What are the key properties of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea?
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea has a molecular weight of 508.10 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 17090341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).