1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea

C24H25ClN6O4S — CID 17089753

About 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea

1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (PubChem CID 17089753) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
• PubChem CID: 17089753
• Molecular Formula: C24H25ClN6O4S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
• SMILES: COc1cc(NC(=S)N/C(=N\Cc2ccc3c(c2)OCO3)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
• InChI: InChI=1S/C24H25ClN6O4S/c1-13-7-14(2)28-23(27-13)30-22(26-11-15-5-6-18-21(8-15)35-12-34-18)31-24(36)29-17-10-19(32-3)16(25)9-20(17)33-4/h5-10H,11-12H2,1-4H3,(H3,26,27,28,29,30,31,36)
• InChIKey: SMUDJQZGBUJENB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?

The IUPAC name of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (CID 17089753) is 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.

What is the SMILES notation for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?

The canonical SMILES for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)N/C(=N\Cc2ccc3c(c2)OCO3)Nc2nc(C)cc(C)n2)c(OC)cc1Cl.

What is the InChIKey of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?

The InChIKey is SMUDJQZGBUJENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-13-7-14(2)28-23(27-13)30-22(26-11-15-5-6-18-21(8-15)35-12-34-18)31-24(36)29-17-10-19(32-3)16(25)9-20(17)33-4/h5-10H,11-12H2,1-4H3,(H3,26,27,28,29,30,31,36).

What are the key properties of 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?

1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea has a molecular weight of 529.02 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17089753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).