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

C19H27N3OS — CID 87154059

IUPAC1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
SMILESO=C(CCNC(=S)Nc1ccccc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27N3OS/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24)
InChIKeyWERDUHXDUJGNCQ-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.54
Rot. Bonds4

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

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea (PubChem CID 87154059) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
PubChem CID87154059
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
SMILESO=C(CCNC(=S)Nc1ccccc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27N3OS/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24)
InChIKeyWERDUHXDUJGNCQ-UHFFFAOYSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea
CID 58708187
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-phenylprop-2-enamide
CID 66795077
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-tert-butylthiourea
CID 87154002
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea (CID 87154059) is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea is O=C(CCNC(=S)Nc1ccccc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea?
The InChIKey is WERDUHXDUJGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24).
What are the key properties of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea?
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea has a molecular weight of 345.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea is sourced from PubChem (CID 87154059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).