(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride

C22H17Cl2N3OS — CID 137316898

IUPAC(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(/N=N/c1c(O)c2ccccc2c2ccccc12)SCc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS.ClH/c23-15-11-9-14(10-12-15)13-28-22(24)26-25-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)27;/h1-12,24,27H,13H2;1H/b24-22-,26-25+;
InChIKeyQPBLNLPQEFSDAG-UCDGXJNUSA-N
MW442.37 g/mol
LogP7.73
Rot. Bonds3

About (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride

(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride (PubChem CID 137316898) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride
PubChem CID137316898
Molecular FormulaC22H17Cl2N3OS
Molecular Weight442.37 g/mol
Exact Mass441.05
IUPAC Name(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(/N=N/c1c(O)c2ccccc2c2ccccc12)SCc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS.ClH/c23-15-11-9-14(10-12-15)13-28-22(24)26-25-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)27;/h1-12,24,27H,13H2;1H/b24-22-,26-25+;
InChIKeyQPBLNLPQEFSDAG-UCDGXJNUSA-N
XLogP7.73
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 57.73
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride?
The IUPAC name of (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride (CID 137316898) is (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride.
What is the SMILES notation for (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride?
The canonical SMILES for (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride is Cl.[H]/N=C(/N=N/c1c(O)c2ccccc2c2ccccc12)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride?
The InChIKey is QPBLNLPQEFSDAG-UCDGXJNUSA-N. The full InChI is InChI=1S/C22H16ClN3OS.ClH/c23-15-11-9-14(10-12-15)13-28-22(24)26-25-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)27;/h1-12,24,27H,13H2;1H/b24-22-,26-25+;.
What are the key properties of (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride?
(4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride has a molecular weight of 442.37 g/mol, XLogP of 7.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(10-hydroxyphenanthren-9-yl)iminocarbamimidothioate;hydrochloride is sourced from PubChem (CID 137316898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).