1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea

C28H37N3OS — CID 87154026

IUPAC1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea
SMILESO=C(CCCCNC(=S)NC(c1ccccc1)c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C28H37N3OS/c32-26(31-20-18-22-11-7-8-16-25(22)21-31)17-9-10-19-29-28(33)30-27(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,12-15,22,25,27H,7-11,16-21H2,(H2,29,30,33)
InChIKeyBBRXMZKFKOOAGC-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.45
Rot. Bonds8

About 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea (PubChem CID 87154026) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea.

Molecular Properties

Compound Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea
PubChem CID87154026
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea
SMILESO=C(CCCCNC(=S)NC(c1ccccc1)c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C28H37N3OS/c32-26(31-20-18-22-11-7-8-16-25(22)21-31)17-9-10-19-29-28(33)30-27(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,12-15,22,25,27H,7-11,16-21H2,(H2,29,30,33)
InChIKeyBBRXMZKFKOOAGC-UHFFFAOYSA-N
XLogP5.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea?
The IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea (CID 87154026) is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea.
What is the SMILES notation for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea?
The canonical SMILES for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea is O=C(CCCCNC(=S)NC(c1ccccc1)c1ccccc1)N1CCC2CCCCC2C1.
What is the InChIKey of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea?
The InChIKey is BBRXMZKFKOOAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c32-26(31-20-18-22-11-7-8-16-25(22)21-31)17-9-10-19-29-28(33)30-27(23-12-3-1-4-13-23)24-14-5-2-6-15-24/h1-6,12-15,22,25,27H,7-11,16-21H2,(H2,29,30,33).
What are the key properties of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea?
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea has a molecular weight of 463.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea is sourced from PubChem (CID 87154026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).