1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea

C18H20N4O5S — CID 8679781

IUPAC1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O5S/c1-3-26-15-8-10-16(11-9-15)27-12(2)17(23)20-21-18(28)19-13-4-6-14(7-5-13)22(24)25/h4-12H,3H2,1-2H3,(H,20,23)(H2,19,21,28)/t12-/m0/s1
InChIKeyNHTARTYELSOWBV-LBPRGKRZSA-N
MW404.45 g/mol
LogP2.78
Rot. Bonds7

About 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea

1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 8679781) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID8679781
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O5S/c1-3-26-15-8-10-16(11-9-15)27-12(2)17(23)20-21-18(28)19-13-4-6-14(7-5-13)22(24)25/h4-12H,3H2,1-2H3,(H,20,23)(H2,19,21,28)/t12-/m0/s1
InChIKeyNHTARTYELSOWBV-LBPRGKRZSA-N
XLogP2.78
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-ethoxyphenyl)thiourea
CID 8679739
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 8960583
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
N-[4-(diethylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951209
N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea (CID 8679781) is 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea is CCOc1ccc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is NHTARTYELSOWBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-3-26-15-8-10-16(11-9-15)27-12(2)17(23)20-21-18(28)19-13-4-6-14(7-5-13)22(24)25/h4-12H,3H2,1-2H3,(H,20,23)(H2,19,21,28)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 404.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8679781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).