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

C24H25ClFN7S — CID 17090840

IUPAC(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25ClFN7S/c1-16-15-17(2)28-22(27-16)30-23(31-24(34)29-21-6-4-3-5-20(21)25)33-13-11-32(12-14-33)19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30,31,34)
InChIKeyWZHNMMJAIKNNTF-UHFFFAOYSA-N
MW498.03 g/mol
LogP4.87
Rot. Bonds3

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

(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17090840) has the molecular formula C24H25ClFN7S and a molecular weight of 498.03 g/mol. Its IUPAC name is (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
PubChem CID17090840
Molecular FormulaC24H25ClFN7S
Molecular Weight498.03 g/mol
Exact Mass497.16
IUPAC Name(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25ClFN7S/c1-16-15-17(2)28-22(27-16)30-23(31-24(34)29-21-6-4-3-5-20(21)25)33-13-11-32(12-14-33)19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30,31,34)
InChIKeyWZHNMMJAIKNNTF-UHFFFAOYSA-N
XLogP4.87
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.87
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-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
CID 17090861
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
(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-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
CID 17090341
(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-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090896
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090352

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The IUPAC name of (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (CID 17090840) is (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The canonical SMILES for (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The InChIKey is WZHNMMJAIKNNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7S/c1-16-15-17(2)28-22(27-16)30-23(31-24(34)29-21-6-4-3-5-20(21)25)33-13-11-32(12-14-33)19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30,31,34).
What are the key properties of (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 498.03 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17090840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).