carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione

C22H17Cl2NO3S2 — CID 123249814

IUPACcarbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
SMILESC/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.O=C=O
InChIInChI=1S/C21H17Cl2NOS2.CO2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15;2-1-3/h2-8,10,12,25H,9,11H2,1H3;/b24-13+;
InChIKeyRPYZHRRLFSMHTR-KEJAMGHHSA-N
MW478.42 g/mol
LogP6.27
Rot. Bonds6

About carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione

carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione (PubChem CID 123249814) has the molecular formula C22H17Cl2NO3S2 and a molecular weight of 478.42 g/mol. Its IUPAC name is carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione.

Molecular Properties

Compound Namecarbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
PubChem CID123249814
Molecular FormulaC22H17Cl2NO3S2
Molecular Weight478.42 g/mol
Exact Mass477.00
IUPAC Namecarbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
SMILESC/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.O=C=O
InChIInChI=1S/C21H17Cl2NOS2.CO2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15;2-1-3/h2-8,10,12,25H,9,11H2,1H3;/b24-13+;
InChIKeyRPYZHRRLFSMHTR-KEJAMGHHSA-N
XLogP6.27
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
The IUPAC name of carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione (CID 123249814) is carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione.
What is the SMILES notation for carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
The canonical SMILES for carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione is C/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.O=C=O.
What is the InChIKey of carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
The InChIKey is RPYZHRRLFSMHTR-KEJAMGHHSA-N. The full InChI is InChI=1S/C21H17Cl2NOS2.CO2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15;2-1-3/h2-8,10,12,25H,9,11H2,1H3;/b24-13+;.
What are the key properties of carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione has a molecular weight of 478.42 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione is sourced from PubChem (CID 123249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).