1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea

C20H21ClN6S2 — CID 17089583

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

1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea (PubChem CID 17089583) has the molecular formula C20H21ClN6S2 and a molecular weight of 445.02 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea
• PubChem CID: 17089583
• Molecular Formula: C20H21ClN6S2
• Molecular Weight: 445.02 g/mol
• Exact Mass: 444.10
• IUPAC Name: 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/Cc2cccs2)NC(=S)Nc2cccc(C)c2Cl)n1
• InChI: InChI=1S/C20H21ClN6S2/c1-12-6-4-8-16(17(12)21)25-20(28)27-18(22-11-15-7-5-9-29-15)26-19-23-13(2)10-14(3)24-19/h4-10H,11H2,1-3H3,(H3,22,23,24,25,26,27,28)
• InChIKey: WUPOZFPFKZYZMN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.02
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea?

The IUPAC name of 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea (CID 17089583) is 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea.

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

The canonical SMILES for 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/Cc2cccs2)NC(=S)Nc2cccc(C)c2Cl)n1.

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

The InChIKey is WUPOZFPFKZYZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6S2/c1-12-6-4-8-16(17(12)21)25-20(28)27-18(22-11-15-7-5-9-29-15)26-19-23-13(2)10-14(3)24-19/h4-10H,11H2,1-3H3,(H3,22,23,24,25,26,27,28).

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

1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea has a molecular weight of 445.02 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).