1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea

C19H35N3OS — CID 87154002

IUPAC1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCCCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C19H35N3OS/c1-19(2,3)21-18(24)20-13-7-6-12-17(23)22-14-8-10-15-9-4-5-11-16(15)22/h15-16H,4-14H2,1-3H3,(H2,20,21,24)
InChIKeyJFTTZPBRCOBMRJ-UHFFFAOYSA-N
MW353.58 g/mol
LogP3.60
Rot. Bonds5

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

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea (PubChem CID 87154002) has the molecular formula C19H35N3OS and a molecular weight of 353.58 g/mol. Its IUPAC name is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea
PubChem CID87154002
Molecular FormulaC19H35N3OS
Molecular Weight353.58 g/mol
Exact Mass353.25
IUPAC Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCCCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C19H35N3OS/c1-19(2,3)21-18(24)20-13-7-6-12-17(23)22-14-8-10-15-9-4-5-11-16(15)22/h15-16H,4-14H2,1-3H3,(H2,20,21,24)
InChIKeyJFTTZPBRCOBMRJ-UHFFFAOYSA-N
XLogP3.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 53.60
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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Related Compounds

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea?
The IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea (CID 87154002) is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea?
The canonical SMILES for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea is CC(C)(C)NC(=S)NCCCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea?
The InChIKey is JFTTZPBRCOBMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3OS/c1-19(2,3)21-18(24)20-13-7-6-12-17(23)22-14-8-10-15-9-4-5-11-16(15)22/h15-16H,4-14H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea?
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea has a molecular weight of 353.58 g/mol, XLogP of 3.60, 5 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-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea is sourced from PubChem (CID 87154002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).