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

C31H31N9S2 — CID 17078576

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

(3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (PubChem CID 17078576) has the molecular formula C31H31N9S2 and a molecular weight of 593.79 g/mol. Its IUPAC name is (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
• PubChem CID: 17078576
• Molecular Formula: C31H31N9S2
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.21
• IUPAC Name: (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Nc3ccccc3)cc2)N2CCN(c3nsc4ccccc34)CC2)n1
• InChI: InChI=1S/C31H31N9S2/c1-21-20-22(2)33-29(32-21)36-30(40-18-16-39(17-19-40)28-26-10-6-7-11-27(26)42-38-28)37-31(41)35-25-14-12-24(13-15-25)34-23-8-4-3-5-9-23/h3-15,20,34H,16-19H2,1-2H3,(H2,32,33,35,36,37,41)
• InChIKey: MKRLZNNECXCOQC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 93.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?

The IUPAC name of (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (CID 17078576) is (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

What is the SMILES notation for (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?

The canonical SMILES for (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Nc3ccccc3)cc2)N2CCN(c3nsc4ccccc34)CC2)n1.

What is the InChIKey of (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?

The InChIKey is MKRLZNNECXCOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9S2/c1-21-20-22(2)33-29(32-21)36-30(40-18-16-39(17-19-40)28-26-10-6-7-11-27(26)42-38-28)37-31(41)35-25-14-12-24(13-15-25)34-23-8-4-3-5-9-23/h3-15,20,34H,16-19H2,1-2H3,(H2,32,33,35,36,37,41).

What are the key properties of (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?

(3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea has a molecular weight of 593.79 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is sourced from PubChem (CID 17078576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).