1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea

C14H11Cl2N3OS — CID 838376

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1c(Cl)cc(Cl)cc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h1-8,20H,(H2,18,19,21)
InChIKeyMIJLIHQCSGJBIT-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.02
Rot. Bonds3

About 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea

1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 838376) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID838376
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1c(Cl)cc(Cl)cc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h1-8,20H,(H2,18,19,21)
InChIKeyMIJLIHQCSGJBIT-UHFFFAOYSA-N
XLogP4.02
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 838376) is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea is Oc1c(Cl)cc(Cl)cc1C=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is MIJLIHQCSGJBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h1-8,20H,(H2,18,19,21).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 340.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 838376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).