3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

C22H28N4S — CID 2157740

IUPAC3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccncc1)C(=S)NC(C)(C)C
InChIInChI=1S/C22H28N4S/c1-16-18(19-7-5-6-8-20(19)24-16)11-14-26(21(27)25-22(2,3)4)15-17-9-12-23-13-10-17/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,25,27)
InChIKeyOLYRNCKIKBRIQM-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.59
Rot. Bonds5

About 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157740) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2157740
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccncc1)C(=S)NC(C)(C)C
InChIInChI=1S/C22H28N4S/c1-16-18(19-7-5-6-8-20(19)24-16)11-14-26(21(27)25-22(2,3)4)15-17-9-12-23-13-10-17/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,25,27)
InChIKeyOLYRNCKIKBRIQM-UHFFFAOYSA-N
XLogP4.59
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (CID 2157740) is 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is Cc1[nH]c2ccccc2c1CCN(Cc1ccncc1)C(=S)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OLYRNCKIKBRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-16-18(19-7-5-6-8-20(19)24-16)11-14-26(21(27)25-22(2,3)4)15-17-9-12-23-13-10-17/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,25,27).
What are the key properties of 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 380.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).