1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea

C21H26N4O2S — CID 10023810

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O2S/c26-25(27)20-8-4-7-19(15-20)23-21(28)22-12-9-17-10-13-24(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,22,23,28)
InChIKeyGPTAOUMPWHLCJX-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea (PubChem CID 10023810) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea
PubChem CID10023810
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O2S/c26-25(27)20-8-4-7-19(15-20)23-21(28)22-12-9-17-10-13-24(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,22,23,28)
InChIKeyGPTAOUMPWHLCJX-UHFFFAOYSA-N
XLogP4.18
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea (CID 10023810) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is GPTAOUMPWHLCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c26-25(27)20-8-4-7-19(15-20)23-21(28)22-12-9-17-10-13-24(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,22,23,28).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 398.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 10023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).