1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C22H28ClN3S — CID 100716721

About 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 100716721) has the molecular formula C22H28ClN3S and a molecular weight of 402.01 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• PubChem CID: 100716721
• Molecular Formula: C22H28ClN3S
• Molecular Weight: 402.01 g/mol
• Exact Mass: 401.17
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• SMILES: Cc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1Cl
• InChI: InChI=1S/C22H28ClN3S/c1-15-5-4-12-26(14-15)20-10-7-18(8-11-20)17(3)24-22(27)25-19-9-6-16(2)21(23)13-19/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H2,24,25,27)/t15-,17-/m1/s1
• InChIKey: JNJVQOUNWKEVHP-NVXWUHKLSA-N
• XLogP: 5.93
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.01
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 100716721) is 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The InChIKey is JNJVQOUNWKEVHP-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H28ClN3S/c1-15-5-4-12-26(14-15)20-10-7-18(8-11-20)17(3)24-22(27)25-19-9-6-16(2)21(23)13-19/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H2,24,25,27)/t15-,17-/m1/s1.

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 402.01 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 100716721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).