1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C21H26N4O3S2 — CID 2823898

IUPAC1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCCOc1ccc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-2-28-19-10-6-17(7-11-19)16-22-24-21(29)23-18-8-12-20(13-9-18)30(26,27)25-14-4-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H2,23,24,29)
InChIKeyMTRSGYUZROLNKF-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.58
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2823898) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID2823898
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCCOc1ccc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-2-28-19-10-6-17(7-11-19)16-22-24-21(29)23-18-8-12-20(13-9-18)30(26,27)25-14-4-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H2,23,24,29)
InChIKeyMTRSGYUZROLNKF-UHFFFAOYSA-N
XLogP3.58
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 2823898) is 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CCOc1ccc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is MTRSGYUZROLNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-2-28-19-10-6-17(7-11-19)16-22-24-21(29)23-18-8-12-20(13-9-18)30(26,27)25-14-4-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H2,23,24,29).
What are the key properties of 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 446.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2823898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).