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

C21H37N3OS — CID 87153919

IUPAC1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
SMILESO=C(CCCCNC(=S)NC1CCCCC1)N1CCCC2CCCCC21
InChIInChI=1S/C21H37N3OS/c25-20(24-16-8-10-17-9-4-5-13-19(17)24)14-6-7-15-22-21(26)23-18-11-2-1-3-12-18/h17-19H,1-16H2,(H2,22,23,26)
InChIKeyIYCHHAYGHQGVDT-UHFFFAOYSA-N
MW379.61 g/mol
LogP4.13
Rot. Bonds6

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

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea (PubChem CID 87153919) has the molecular formula C21H37N3OS and a molecular weight of 379.61 g/mol. Its IUPAC name is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
PubChem CID87153919
Molecular FormulaC21H37N3OS
Molecular Weight379.61 g/mol
Exact Mass379.27
IUPAC Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
SMILESO=C(CCCCNC(=S)NC1CCCCC1)N1CCCC2CCCCC21
InChIInChI=1S/C21H37N3OS/c25-20(24-16-8-10-17-9-4-5-13-19(17)24)14-6-7-15-22-21(26)23-18-11-2-1-3-12-18/h17-19H,1-16H2,(H2,22,23,26)
InChIKeyIYCHHAYGHQGVDT-UHFFFAOYSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 54.13
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-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea
CID 87154002
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
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-(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-cyclohexylthiourea?
The IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea (CID 87153919) is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea is O=C(CCCCNC(=S)NC1CCCCC1)N1CCCC2CCCCC21.
What is the InChIKey of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea?
The InChIKey is IYCHHAYGHQGVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3OS/c25-20(24-16-8-10-17-9-4-5-13-19(17)24)14-6-7-15-22-21(26)23-18-11-2-1-3-12-18/h17-19H,1-16H2,(H2,22,23,26).
What are the key properties of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea?
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea has a molecular weight of 379.61 g/mol, XLogP of 4.13, 6 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-cyclohexylthiourea is sourced from PubChem (CID 87153919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).