aminothiourea;2-(1H-indol-3-yl)acetic acid

C11H14N4O2S — CID 87278638

IUPACaminothiourea;2-(1H-indol-3-yl)acetic acid
SMILESNNC(N)=S.O=C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C10H9NO2.CH5N3S/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;2-1(5)4-3/h1-4,6,11H,5H2,(H,12,13);3H2,(H3,2,4,5)
InChIKeyUATZJZDHVJDFJO-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.49
Rot. Bonds2

About aminothiourea;2-(1H-indol-3-yl)acetic acid

aminothiourea;2-(1H-indol-3-yl)acetic acid (PubChem CID 87278638) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is aminothiourea;2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Nameaminothiourea;2-(1H-indol-3-yl)acetic acid
PubChem CID87278638
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nameaminothiourea;2-(1H-indol-3-yl)acetic acid
SMILESNNC(N)=S.O=C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C10H9NO2.CH5N3S/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;2-1(5)4-3/h1-4,6,11H,5H2,(H,12,13);3H2,(H3,2,4,5)
InChIKeyUATZJZDHVJDFJO-UHFFFAOYSA-N
XLogP0.49
TPSA117.16 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
CID 87710053
CID 87710053
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
3-(1H-indol-3-yl)propanethioamide
CID 3979253
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
[1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
CID 68925236
4-(1H-indol-3-yl)butanamide
CID 588715
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905

Frequently Asked Questions

What is the IUPAC name of aminothiourea;2-(1H-indol-3-yl)acetic acid?
The IUPAC name of aminothiourea;2-(1H-indol-3-yl)acetic acid (CID 87278638) is aminothiourea;2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for aminothiourea;2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for aminothiourea;2-(1H-indol-3-yl)acetic acid is NNC(N)=S.O=C(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of aminothiourea;2-(1H-indol-3-yl)acetic acid?
The InChIKey is UATZJZDHVJDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.CH5N3S/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;2-1(5)4-3/h1-4,6,11H,5H2,(H,12,13);3H2,(H3,2,4,5).
What are the key properties of aminothiourea;2-(1H-indol-3-yl)acetic acid?
aminothiourea;2-(1H-indol-3-yl)acetic acid has a molecular weight of 266.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 87278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).