1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea

C20H32N4O3S — CID 8626095

IUPAC1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C20H32N4O3S/c1-15(2)17-6-5-16(3)13-18(17)27-14-19(25)22-23-20(28)21-7-4-8-24-9-11-26-12-10-24/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,22,25)(H2,21,23,28)
InChIKeySMHDGNKILYUNFE-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.71
Rot. Bonds8

About 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8626095) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8626095
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C20H32N4O3S/c1-15(2)17-6-5-16(3)13-18(17)27-14-19(25)22-23-20(28)21-7-4-8-24-9-11-26-12-10-24/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,22,25)(H2,21,23,28)
InChIKeySMHDGNKILYUNFE-UHFFFAOYSA-N
XLogP1.71
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-bromo-4-methylphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 5146954
N-[3-(3-methylpiperidin-1-yl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 133160653
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea
CID 1181912
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)acetamide
CID 18823962
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 4853606
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 6219369
N-(3-ethoxypropyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 78759998
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 6014462
2-(5-methyl-2-propan-2-ylphenoxy)-N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 4119002
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 52984965
N'-butyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 4213436

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 8626095) is 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NCCCN2CCOCC2)c1.
What is the InChIKey of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SMHDGNKILYUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-15(2)17-6-5-16(3)13-18(17)27-14-19(25)22-23-20(28)21-7-4-8-24-9-11-26-12-10-24/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,22,25)(H2,21,23,28).
What are the key properties of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 408.57 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8626095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).