1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea

C15H21N5O2S — CID 8768843

IUPAC1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCN(C)C
InChIInChI=1S/C15H21N5O2S/c1-11(22-13-6-4-12(10-16)5-7-13)14(21)18-19-15(23)17-8-9-20(2)3/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H2,17,19,23)/t11-/m0/s1
InChIKeyUEMFVUOQORIYHE-NSHDSACASA-N
MW335.43 g/mol
LogP0.38
Rot. Bonds6

About 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea

1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 8768843) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID8768843
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCN(C)C
InChIInChI=1S/C15H21N5O2S/c1-11(22-13-6-4-12(10-16)5-7-13)14(21)18-19-15(23)17-8-9-20(2)3/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H2,17,19,23)/t11-/m0/s1
InChIKeyUEMFVUOQORIYHE-NSHDSACASA-N
XLogP0.38
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9094304
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8680381
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
2-(4-cyanophenoxy)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 78810656
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8768879
2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580
N'-[2-(4-cyanophenoxy)propanoyl]-4-ethylbenzohydrazide
CID 78780605
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
2-(4-cyanophenoxy)-N-[2-(N-ethyl-2-methylanilino)ethyl]propanamide
CID 55717536

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea (CID 8768843) is 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea is C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCN(C)C.
What is the InChIKey of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is UEMFVUOQORIYHE-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11(22-13-6-4-12(10-16)5-7-13)14(21)18-19-15(23)17-8-9-20(2)3/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H2,17,19,23)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea?
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 335.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 8768843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).