1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea

C25H34ClN5OS — CID 90036207

IUPAC1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea
SMILESCOC(c1ccc(Cl)c2c1N(c1ccccc1N(N)C(N)=S)CC21CCNCC1)C(C)(C)C
InChIInChI=1S/C25H34ClN5OS/c1-24(2,3)22(32-4)16-9-10-17(26)20-21(16)30(15-25(20)11-13-29-14-12-25)18-7-5-6-8-19(18)31(28)23(27)33/h5-10,22,29H,11-15,28H2,1-4H3,(H2,27,33)
InChIKeyQZTURUBRHXEYBY-UHFFFAOYSA-N
MW488.10 g/mol
LogP4.77
Rot. Bonds4

About 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea

1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea (PubChem CID 90036207) has the molecular formula C25H34ClN5OS and a molecular weight of 488.10 g/mol. Its IUPAC name is 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea
PubChem CID90036207
Molecular FormulaC25H34ClN5OS
Molecular Weight488.10 g/mol
Exact Mass487.22
IUPAC Name1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea
SMILESCOC(c1ccc(Cl)c2c1N(c1ccccc1N(N)C(N)=S)CC21CCNCC1)C(C)(C)C
InChIInChI=1S/C25H34ClN5OS/c1-24(2,3)22(32-4)16-9-10-17(26)20-21(16)30(15-25(20)11-13-29-14-12-25)18-7-5-6-8-19(18)31(28)23(27)33/h5-10,22,29H,11-15,28H2,1-4H3,(H2,27,33)
InChIKeyQZTURUBRHXEYBY-UHFFFAOYSA-N
XLogP4.77
TPSA79.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.10
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea?
The IUPAC name of 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea (CID 90036207) is 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea.
What is the SMILES notation for 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea?
The canonical SMILES for 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea is COC(c1ccc(Cl)c2c1N(c1ccccc1N(N)C(N)=S)CC21CCNCC1)C(C)(C)C.
What is the InChIKey of 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea?
The InChIKey is QZTURUBRHXEYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5OS/c1-24(2,3)22(32-4)16-9-10-17(26)20-21(16)30(15-25(20)11-13-29-14-12-25)18-7-5-6-8-19(18)31(28)23(27)33/h5-10,22,29H,11-15,28H2,1-4H3,(H2,27,33).
What are the key properties of 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea?
1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea has a molecular weight of 488.10 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-[4-chloro-7-(1-methoxy-2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]thiourea is sourced from PubChem (CID 90036207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).