1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea

C27H36N4OS — CID 59681208

About 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea

1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea (PubChem CID 59681208) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea.

Molecular Properties

• Compound Name: 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea
• PubChem CID: 59681208
• Molecular Formula: C27H36N4OS
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea
• SMILES: CC(C)N(CCN(C(=O)Nc1ccsc1)[C@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
• InChI: InChI=1S/C27H36N4OS/c1-19(2)30(20(3)4)11-12-31(26(32)29-24-9-13-33-18-24)25-8-10-27(16-23(27)15-25)22-7-5-6-21(14-22)17-28/h5-7,9,13-14,18-20,23,25H,8,10-12,15-16H2,1-4H3,(H,29,32)/t23?,25-,27+/m0/s1
• InChIKey: IMZHBVZRGXPBHB-REMYDKQKSA-N
• XLogP: 6.08
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea?

The IUPAC name of 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea (CID 59681208) is 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea.

What is the SMILES notation for 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea?

The canonical SMILES for 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea is CC(C)N(CCN(C(=O)Nc1ccsc1)[C@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C.

What is the InChIKey of 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea?

The InChIKey is IMZHBVZRGXPBHB-REMYDKQKSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-19(2)30(20(3)4)11-12-31(26(32)29-24-9-13-33-18-24)25-8-10-27(16-23(27)15-25)22-7-5-6-21(14-22)17-28/h5-7,9,13-14,18-20,23,25H,8,10-12,15-16H2,1-4H3,(H,29,32)/t23?,25-,27+/m0/s1.

What are the key properties of 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea?

1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea has a molecular weight of 464.68 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 59681208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).