1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea

C18H26N4OS — CID 20685

IUPAC1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea
SMILESCCCCN(CCCC)C(=S)/N=N/c1c(O)n(C)c2ccccc12
InChIInChI=1S/C18H26N4OS/c1-4-6-12-22(13-7-5-2)18(24)20-19-16-14-10-8-9-11-15(14)21(3)17(16)23/h8-11,23H,4-7,12-13H2,1-3H3/b20-19+
InChIKeyTVSIDOISFLKYAC-FMQUCBEESA-N
MW346.50 g/mol
LogP5.15
Rot. Bonds7

About 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea

1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea (PubChem CID 20685) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea
PubChem CID20685
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea
SMILESCCCCN(CCCC)C(=S)/N=N/c1c(O)n(C)c2ccccc12
InChIInChI=1S/C18H26N4OS/c1-4-6-12-22(13-7-5-2)18(24)20-19-16-14-10-8-9-11-15(14)21(3)17(16)23/h8-11,23H,4-7,12-13H2,1-3H3/b20-19+
InChIKeyTVSIDOISFLKYAC-FMQUCBEESA-N
XLogP5.15
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
CID 135491435
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
1-(2-hydroxy-1-methylindol-3-yl)imino-2-phenylguanidine
CID 135529719
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
N-(2-hydroxy-1-methylindol-3-yl)imino-3-phenylpropanamide
CID 966588
2-anilino-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 135951883
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methylanilino)acetamide
CID 3371203
2-(4-ethyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143533
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 137143472

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea?
The IUPAC name of 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea (CID 20685) is 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea.
What is the SMILES notation for 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea?
The canonical SMILES for 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea is CCCCN(CCCC)C(=S)/N=N/c1c(O)n(C)c2ccccc12.
What is the InChIKey of 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea?
The InChIKey is TVSIDOISFLKYAC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H26N4OS/c1-4-6-12-22(13-7-5-2)18(24)20-19-16-14-10-8-9-11-15(14)21(3)17(16)23/h8-11,23H,4-7,12-13H2,1-3H3/b20-19+.
What are the key properties of 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea?
1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea has a molecular weight of 346.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea is sourced from PubChem (CID 20685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).