2-(6-methoxy-1H-indol-3-yl)ethylthiourea

C12H15N3OS — CID 2426608

IUPAC2-(6-methoxy-1H-indol-3-yl)ethylthiourea
SMILESCOc1ccc2c(CCNC(N)=S)c[nH]c2c1
InChIInChI=1S/C12H15N3OS/c1-16-9-2-3-10-8(4-5-14-12(13)17)7-15-11(10)6-9/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,17)
InChIKeySXMBVQGMRUFUQO-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.55
Rot. Bonds4

About 2-(6-methoxy-1H-indol-3-yl)ethylthiourea

2-(6-methoxy-1H-indol-3-yl)ethylthiourea (PubChem CID 2426608) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(6-methoxy-1H-indol-3-yl)ethylthiourea.

Molecular Properties

Compound Name2-(6-methoxy-1H-indol-3-yl)ethylthiourea
PubChem CID2426608
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(6-methoxy-1H-indol-3-yl)ethylthiourea
SMILESCOc1ccc2c(CCNC(N)=S)c[nH]c2c1
InChIInChI=1S/C12H15N3OS/c1-16-9-2-3-10-8(4-5-14-12(13)17)7-15-11(10)6-9/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,17)
InChIKeySXMBVQGMRUFUQO-UHFFFAOYSA-N
XLogP1.55
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1H-indol-3-yl)ethylthiourea?
The IUPAC name of 2-(6-methoxy-1H-indol-3-yl)ethylthiourea (CID 2426608) is 2-(6-methoxy-1H-indol-3-yl)ethylthiourea.
What is the SMILES notation for 2-(6-methoxy-1H-indol-3-yl)ethylthiourea?
The canonical SMILES for 2-(6-methoxy-1H-indol-3-yl)ethylthiourea is COc1ccc2c(CCNC(N)=S)c[nH]c2c1.
What is the InChIKey of 2-(6-methoxy-1H-indol-3-yl)ethylthiourea?
The InChIKey is SXMBVQGMRUFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-9-2-3-10-8(4-5-14-12(13)17)7-15-11(10)6-9/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,17).
What are the key properties of 2-(6-methoxy-1H-indol-3-yl)ethylthiourea?
2-(6-methoxy-1H-indol-3-yl)ethylthiourea has a molecular weight of 249.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1H-indol-3-yl)ethylthiourea is sourced from PubChem (CID 2426608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).