1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea

C15H23N3O2S — CID 4502854

IUPAC1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N3O2S/c1-10(13(19)17-18-14(21)16-5)20-12-8-6-11(7-9-12)15(2,3)4/h6-10H,1-5H3,(H,17,19)(H2,16,18,21)
InChIKeyNRCFVMYNAYZGAS-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.88
Rot. Bonds3

About 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea

1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea (PubChem CID 4502854) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
PubChem CID4502854
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N3O2S/c1-10(13(19)17-18-14(21)16-5)20-12-8-6-11(7-9-12)15(2,3)4/h6-10H,1-5H3,(H,17,19)(H2,16,18,21)
InChIKeyNRCFVMYNAYZGAS-UHFFFAOYSA-N
XLogP1.88
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.88
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'}

Analyze 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
N'-[2-(4-tert-butylphenoxy)propanoyl]-3-methylbutanehydrazide
CID 46423863
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
N'-[2-(4-tert-butylphenoxy)propanoyl]-2-methylbenzohydrazide
CID 17046473
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
4-[2-(4-tert-butylphenoxy)propanoylamino]-N-methylbenzamide
CID 43888226
(2S)-N'-[3-(4-tert-butylphenyl)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160027
2-(4-tert-butylphenoxy)-N-(2-methylpropyl)propanamide
CID 19204146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea (CID 4502854) is 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea is CNC(=S)NNC(=O)C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea?
The InChIKey is NRCFVMYNAYZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(13(19)17-18-14(21)16-5)20-12-8-6-11(7-9-12)15(2,3)4/h6-10H,1-5H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea?
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea has a molecular weight of 309.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea is sourced from PubChem (CID 4502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).