1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea

C14H18N4O2S — CID 2414846

IUPAC1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C14H18N4O2S/c1-8-6-9(2)11-10(7-8)12(13(19)16-11)17-18-14(21)15-4-5-20-3/h6-7,16,19H,4-5H2,1-3H3,(H,15,21)/b18-17+
InChIKeyZDLUDHAOMGAVFZ-ISLYRVAYSA-N
MW306.39 g/mol
LogP3.09
Rot. Bonds4

About 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea

1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea (PubChem CID 2414846) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
PubChem CID2414846
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C14H18N4O2S/c1-8-6-9(2)11-10(7-8)12(13(19)16-11)17-18-14(21)15-4-5-20-3/h6-7,16,19H,4-5H2,1-3H3,(H,15,21)/b18-17+
InChIKeyZDLUDHAOMGAVFZ-ISLYRVAYSA-N
XLogP3.09
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea (CID 2414846) is 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12.
What is the InChIKey of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The InChIKey is ZDLUDHAOMGAVFZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-6-9(2)11-10(7-8)12(13(19)16-11)17-18-14(21)15-4-5-20-3/h6-7,16,19H,4-5H2,1-3H3,(H,15,21)/b18-17+.
What are the key properties of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea has a molecular weight of 306.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2414846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).