1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea

C19H29N3O2S — CID 1181912

IUPAC1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C19H29N3O2S/c1-13(2)16-10-9-14(3)11-17(16)24-12-18(23)21-22-19(25)20-15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyKLJFTKRREKLBSO-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.33
Rot. Bonds5

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

1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea (PubChem CID 1181912) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea
PubChem CID1181912
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C19H29N3O2S/c1-13(2)16-10-9-14(3)11-17(16)24-12-18(23)21-22-19(25)20-15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyKLJFTKRREKLBSO-UHFFFAOYSA-N
XLogP3.33
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 94840112
N-(4-hydroxycyclohexyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 78767495
N-(cyclohexylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188194
(5-methyl-2-propan-2-ylphenyl) N-cyclohexylcarbamate
CID 134151064
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63639424
N-cyclohexyl-2-(2-propan-2-ylphenoxy)acetamide
CID 725880
N-(cyclohexylcarbamothioyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188061
N-cyclopropyl-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639605
N-cyclopentyl-2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]acetamide
CID 63366475
N-(2-adamantylcarbamothioyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3365328
2-(5-methyl-2-propan-2-ylphenoxy)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 51115668
2,4-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7600117

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea (CID 1181912) is 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea is Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea?
The InChIKey is KLJFTKRREKLBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-13(2)16-10-9-14(3)11-17(16)24-12-18(23)21-22-19(25)20-15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea?
1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea has a molecular weight of 363.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 1181912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).