1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea

C28H31Cl2N5O4S2 — CID 21025184

About 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea (PubChem CID 21025184) has the molecular formula C28H31Cl2N5O4S2 and a molecular weight of 636.63 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea
• PubChem CID: 21025184
• Molecular Formula: C28H31Cl2N5O4S2
• Molecular Weight: 636.63 g/mol
• Exact Mass: 635.12
• IUPAC Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea
• SMILES: CS(=O)(=O)N1CCC(CN(C(=S)Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C2CCC3(c4cccc(C#N)c4)CC3C2)CC1
• InChI: InChI=1S/C28H31Cl2N5O4S2/c1-41(38,39)33-9-6-18(7-10-33)17-34(27(40)32-25-13-23(29)24(30)14-26(25)35(36)37)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,40)
• InChIKey: GHEOLRXWNSZMJG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 119.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea?

The IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea (CID 21025184) is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea.

What is the SMILES notation for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea?

The canonical SMILES for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea is CS(=O)(=O)N1CCC(CN(C(=S)Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C2CCC3(c4cccc(C#N)c4)CC3C2)CC1.

What is the InChIKey of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea?

The InChIKey is GHEOLRXWNSZMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4S2/c1-41(38,39)33-9-6-18(7-10-33)17-34(27(40)32-25-13-23(29)24(30)14-26(25)35(36)37)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,40).

What are the key properties of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea?

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea has a molecular weight of 636.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]thiourea is sourced from PubChem (CID 21025184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).