1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea

C17H27N3O2S — CID 141150383

IUPAC1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea
SMILESCCCCCCNC(=S)NCC1C(O)Nc2ccccc2C1O
InChIInChI=1S/C17H27N3O2S/c1-2-3-4-7-10-18-17(23)19-11-13-15(21)12-8-5-6-9-14(12)20-16(13)22/h5-6,8-9,13,15-16,20-22H,2-4,7,10-11H2,1H3,(H2,18,19,23)
InChIKeyWVFLUPUNDPQJBT-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.12
Rot. Bonds7

About 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea

1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea (PubChem CID 141150383) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea.

Molecular Properties

Compound Name1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea
PubChem CID141150383
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea
SMILESCCCCCCNC(=S)NCC1C(O)Nc2ccccc2C1O
InChIInChI=1S/C17H27N3O2S/c1-2-3-4-7-10-18-17(23)19-11-13-15(21)12-8-5-6-9-14(12)20-16(13)22/h5-6,8-9,13,15-16,20-22H,2-4,7,10-11H2,1H3,(H2,18,19,23)
InChIKeyWVFLUPUNDPQJBT-UHFFFAOYSA-N
XLogP2.12
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-benzyl-3-undecylthiourea
CID 19651318
1-butyl-3-heptylthiourea
CID 19650868
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499
N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
2-(2,3-dihydro-1H-indol-3-yl)-N-octylacetamide
CID 115567924
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea?
The IUPAC name of 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea (CID 141150383) is 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea.
What is the SMILES notation for 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea?
The canonical SMILES for 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea is CCCCCCNC(=S)NCC1C(O)Nc2ccccc2C1O.
What is the InChIKey of 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea?
The InChIKey is WVFLUPUNDPQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-3-4-7-10-18-17(23)19-11-13-15(21)12-8-5-6-9-14(12)20-16(13)22/h5-6,8-9,13,15-16,20-22H,2-4,7,10-11H2,1H3,(H2,18,19,23).
What are the key properties of 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea?
1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea has a molecular weight of 337.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]-3-hexylthiourea is sourced from PubChem (CID 141150383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).