1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea

C23H22N6OS2 — CID 135519262

IUPAC1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
SMILESCc1cc(/C=N/NC(=S)Nc2ccccc2)c(O)c(/C=N/NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H22N6OS2/c1-16-12-17(14-24-28-22(31)26-19-8-4-2-5-9-19)21(30)18(13-16)15-25-29-23(32)27-20-10-6-3-7-11-20/h2-15,30H,1H3,(H2,26,28,31)(H2,27,29,32)/b24-14+,25-15+
InChIKeyOUAHOTCVVONHBZ-KOJZRSEWSA-N
MW462.60 g/mol
LogP4.34
Rot. Bonds6

About 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 135519262) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
PubChem CID135519262
Molecular FormulaC23H22N6OS2
Molecular Weight462.60 g/mol
Exact Mass462.13
IUPAC Name1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
SMILESCc1cc(/C=N/NC(=S)Nc2ccccc2)c(O)c(/C=N/NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H22N6OS2/c1-16-12-17(14-24-28-22(31)26-19-8-4-2-5-9-19)21(30)18(13-16)15-25-29-23(32)27-20-10-6-3-7-11-20/h2-15,30H,1H3,(H2,26,28,31)(H2,27,29,32)/b24-14+,25-15+
InChIKeyOUAHOTCVVONHBZ-KOJZRSEWSA-N
XLogP4.34
TPSA93.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
CID 963301
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea (CID 135519262) is 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea is Cc1cc(/C=N/NC(=S)Nc2ccccc2)c(O)c(/C=N/NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is OUAHOTCVVONHBZ-KOJZRSEWSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-16-12-17(14-24-28-22(31)26-19-8-4-2-5-9-19)21(30)18(13-16)15-25-29-23(32)27-20-10-6-3-7-11-20/h2-15,30H,1H3,(H2,26,28,31)(H2,27,29,32)/b24-14+,25-15+.
What are the key properties of 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 462.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135519262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).