1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea

C16H12Cl2N4O2S — CID 3003794

IUPAC1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c1-24-10-4-2-9(3-5-10)19-16(25)22-21-14-11-6-8(17)7-12(18)13(11)20-15(14)23/h2-7,20,23H,1H3,(H,19,25)/b22-21+
InChIKeyOJWGVIBWNCMAEK-QURGRASLSA-N
MW395.27 g/mol
LogP5.67
Rot. Bonds3

About 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea

1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea (PubChem CID 3003794) has the molecular formula C16H12Cl2N4O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
PubChem CID3003794
Molecular FormulaC16H12Cl2N4O2S
Molecular Weight395.27 g/mol
Exact Mass394.01
IUPAC Name1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c1-24-10-4-2-9(3-5-10)19-16(25)22-21-14-11-6-8(17)7-12(18)13(11)20-15(14)23/h2-7,20,23H,1H3,(H,19,25)/b22-21+
InChIKeyOJWGVIBWNCMAEK-QURGRASLSA-N
XLogP5.67
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea (CID 3003794) is 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)/N=N/c2c(O)[nH]c3c(Cl)cc(Cl)cc23)cc1.
What is the InChIKey of 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is OJWGVIBWNCMAEK-QURGRASLSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S/c1-24-10-4-2-9(3-5-10)19-16(25)22-21-14-11-6-8(17)7-12(18)13(11)20-15(14)23/h2-7,20,23H,1H3,(H,19,25)/b22-21+.
What are the key properties of 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 395.27 g/mol, XLogP of 5.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3003794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).