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

C27H30N8S2 — CID 17078580

IUPAC(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(c3nsc4ccccc34)CC2)n1
InChIInChI=1S/C27H30N8S2/c1-17-8-7-10-22(20(17)4)30-27(36)32-26(31-25-28-18(2)16-19(3)29-25)35-14-12-34(13-15-35)24-21-9-5-6-11-23(21)37-33-24/h5-11,16H,12-15H2,1-4H3,(H2,28,29,30,31,32,36)
InChIKeyPEMFHNQZXWHNFM-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.31
Rot. Bonds3

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

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 17078580) has the molecular formula C27H30N8S2 and a molecular weight of 530.73 g/mol. Its IUPAC name is (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
PubChem CID17078580
Molecular FormulaC27H30N8S2
Molecular Weight530.73 g/mol
Exact Mass530.20
IUPAC Name(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(c3nsc4ccccc34)CC2)n1
InChIInChI=1S/C27H30N8S2/c1-17-8-7-10-22(20(17)4)30-27(36)32-26(31-25-28-18(2)16-19(3)29-25)35-14-12-34(13-15-35)24-21-9-5-6-11-23(21)37-33-24/h5-11,16H,12-15H2,1-4H3,(H2,28,29,30,31,32,36)
InChIKeyPEMFHNQZXWHNFM-UHFFFAOYSA-N
XLogP5.31
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
CID 17078593
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17078575
(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
(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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
4-(1,2-benzothiazol-3-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 17171328
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 21383474
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-cyclopropylthiourea
CID 17090902
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (CID 17078580) is (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(c3nsc4ccccc34)CC2)n1.
What is the InChIKey of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is PEMFHNQZXWHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8S2/c1-17-8-7-10-22(20(17)4)30-27(36)32-26(31-25-28-18(2)16-19(3)29-25)35-14-12-34(13-15-35)24-21-9-5-6-11-23(21)37-33-24/h5-11,16H,12-15H2,1-4H3,(H2,28,29,30,31,32,36).
What are the key properties of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 530.73 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 17078580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).