1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea

C18H18N4OS — CID 135597183

IUPAC1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18N4OS/c1-22-15-10-6-5-9-14(15)16(17(22)23)20-21-18(24)19-12-11-13-7-3-2-4-8-13/h2-10,23H,11-12H2,1H3,(H,19,24)/b21-20+
InChIKeyFASRJWUZPLTHGC-QZQOTICOSA-N
MW338.44 g/mol
LogP4.08
Rot. Bonds4

About 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea

1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea (PubChem CID 135597183) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
PubChem CID135597183
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18N4OS/c1-22-15-10-6-5-9-14(15)16(17(22)23)20-21-18(24)19-12-11-13-7-3-2-4-8-13/h2-10,23H,11-12H2,1H3,(H,19,24)/b21-20+
InChIKeyFASRJWUZPLTHGC-QZQOTICOSA-N
XLogP4.08
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
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

N-(2-hydroxy-1-methylindol-3-yl)imino-3-phenylpropanamide
CID 966588
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
2-anilino-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 135951883
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-(2-hydroxy-1-methylindol-3-yl)imino-2-phenylguanidine
CID 135529719
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3729136
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methylanilino)acetamide
CID 3371203
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
CID 3947089

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea (CID 135597183) is 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea is Cn1c(O)c(/N=N/C(=S)NCCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea?
The InChIKey is FASRJWUZPLTHGC-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22-15-10-6-5-9-14(15)16(17(22)23)20-21-18(24)19-12-11-13-7-3-2-4-8-13/h2-10,23H,11-12H2,1H3,(H,19,24)/b21-20+.
What are the key properties of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea?
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea has a molecular weight of 338.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135597183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).