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

C19H20N4O2S2 — CID 9094304

IUPAC1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCSc1ccccc1
InChIInChI=1S/C19H20N4O2S2/c1-14(25-16-9-7-15(13-20)8-10-16)18(24)22-23-19(26)21-11-12-27-17-5-3-2-4-6-17/h2-10,14H,11-12H2,1H3,(H,22,24)(H2,21,23,26)/t14-/m0/s1
InChIKeyFDTRVZNTGLRABN-AWEZNQCLSA-N
MW400.53 g/mol
LogP2.61
Rot. Bonds7

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

1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 9094304) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID9094304
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCSc1ccccc1
InChIInChI=1S/C19H20N4O2S2/c1-14(25-16-9-7-15(13-20)8-10-16)18(24)22-23-19(26)21-11-12-27-17-5-3-2-4-6-17/h2-10,14H,11-12H2,1H3,(H,22,24)(H2,21,23,26)/t14-/m0/s1
InChIKeyFDTRVZNTGLRABN-AWEZNQCLSA-N
XLogP2.61
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.61
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-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
CID 8768843
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
(2R)-2-(4-methylphenoxy)-N-(2-phenylsulfanylethyl)propanamide
CID 9173170
(2S)-2-(4-methylphenoxy)-N-(2-phenylsulfanylethyl)propanamide
CID 9173169
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
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
(2S)-2-(3-methoxyphenoxy)-N-(2-phenylsulfanylethyl)propanamide
CID 28577516
2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea (CID 9094304) is 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea is C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NCCSc1ccccc1.
What is the InChIKey of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is FDTRVZNTGLRABN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-14(25-16-9-7-15(13-20)8-10-16)18(24)22-23-19(26)21-11-12-27-17-5-3-2-4-6-17/h2-10,14H,11-12H2,1H3,(H,22,24)(H2,21,23,26)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 400.53 g/mol, XLogP of 2.61, 7 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-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 9094304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).