1-[amino(phenyl)methylidene]-3-phenylthiourea

C14H13N3S — CID 2766009

IUPAC1-[amino(phenyl)methylidene]-3-phenylthiourea
SMILESNC(=NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13N3S/c15-13(11-7-3-1-4-8-11)17-14(18)16-12-9-5-2-6-10-12/h1-10H,(H3,15,16,17,18)
InChIKeyJQJKZTLMEWDQEM-UHFFFAOYSA-N
MW255.35 g/mol
LogP2.79
Rot. Bonds2

About 1-[amino(phenyl)methylidene]-3-phenylthiourea

1-[amino(phenyl)methylidene]-3-phenylthiourea (PubChem CID 2766009) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 1-[amino(phenyl)methylidene]-3-phenylthiourea.

Molecular Properties

Compound Name1-[amino(phenyl)methylidene]-3-phenylthiourea
PubChem CID2766009
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name1-[amino(phenyl)methylidene]-3-phenylthiourea
SMILESNC(=NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13N3S/c15-13(11-7-3-1-4-8-11)17-14(18)16-12-9-5-2-6-10-12/h1-10H,(H3,15,16,17,18)
InChIKeyJQJKZTLMEWDQEM-UHFFFAOYSA-N
XLogP2.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino(phenyl)methylidene]-3-phenylthiourea?
The IUPAC name of 1-[amino(phenyl)methylidene]-3-phenylthiourea (CID 2766009) is 1-[amino(phenyl)methylidene]-3-phenylthiourea.
What is the SMILES notation for 1-[amino(phenyl)methylidene]-3-phenylthiourea?
The canonical SMILES for 1-[amino(phenyl)methylidene]-3-phenylthiourea is NC(=NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[amino(phenyl)methylidene]-3-phenylthiourea?
The InChIKey is JQJKZTLMEWDQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-13(11-7-3-1-4-8-11)17-14(18)16-12-9-5-2-6-10-12/h1-10H,(H3,15,16,17,18).
What are the key properties of 1-[amino(phenyl)methylidene]-3-phenylthiourea?
1-[amino(phenyl)methylidene]-3-phenylthiourea has a molecular weight of 255.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(phenyl)methylidene]-3-phenylthiourea is sourced from PubChem (CID 2766009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).