1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

C15H16N4S — CID 10039542

IUPAC1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-11H,1-2H3,(H,18,20)/b17-14+
InChIKeyKUHVCGKIRQEOHA-SAPNQHFASA-N
MW284.39 g/mol
LogP2.27
Rot. Bonds3

About 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 10039542) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID10039542
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-11H,1-2H3,(H,18,20)/b17-14+
InChIKeyKUHVCGKIRQEOHA-SAPNQHFASA-N
XLogP2.27
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (CID 10039542) is 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is CN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is KUHVCGKIRQEOHA-SAPNQHFASA-N. The full InChI is InChI=1S/C15H16N4S/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-11H,1-2H3,(H,18,20)/b17-14+.
What are the key properties of 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 284.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 10039542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).