1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea

C16H25N3O3S2 — CID 8768211

IUPAC1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=S)NCCCSC)cc1
InChIInChI=1S/C16H25N3O3S2/c1-4-21-13-6-8-14(9-7-13)22-12(2)15(20)18-19-16(23)17-10-5-11-24-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t12-/m1/s1
InChIKeyNZGMORABSCVMEK-GFCCVEGCSA-N
MW371.53 g/mol
LogP2.10
Rot. Bonds9

About 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea

1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8768211) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8768211
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=S)NCCCSC)cc1
InChIInChI=1S/C16H25N3O3S2/c1-4-21-13-6-8-14(9-7-13)22-12(2)15(20)18-19-16(23)17-10-5-11-24-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t12-/m1/s1
InChIKeyNZGMORABSCVMEK-GFCCVEGCSA-N
XLogP2.10
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.10
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

1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8768103
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
N'-(2-butylsulfanylacetyl)-2-(4-ethoxyphenoxy)propanehydrazide
CID 43060076
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8573954
4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149845
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
CID 8679781
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9094304
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]cyclobutanecarbohydrazide
CID 9343438

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8768211) is 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea is CCOc1ccc(O[C@H](C)C(=O)NNC(=S)NCCCSC)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is NZGMORABSCVMEK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-4-21-13-6-8-14(9-7-13)22-12(2)15(20)18-19-16(23)17-10-5-11-24-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 371.53 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8768211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).