1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

C16H18N4S — CID 44600438

IUPAC1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-3-20(2)16(21)19-18-15(13-9-5-4-6-10-13)14-11-7-8-12-17-14/h4-12H,3H2,1-2H3,(H,19,21)/b18-15+
InChIKeyNNTJNFWYHILKQX-OBGWFSINSA-N
MW298.42 g/mol
LogP2.66
Rot. Bonds4

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

1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 44600438) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID44600438
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-3-20(2)16(21)19-18-15(13-9-5-4-6-10-13)14-11-7-8-12-17-14/h4-12H,3H2,1-2H3,(H,19,21)/b18-15+
InChIKeyNNTJNFWYHILKQX-OBGWFSINSA-N
XLogP2.66
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.66
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-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (CID 44600438) is 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is CCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is NNTJNFWYHILKQX-OBGWFSINSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-20(2)16(21)19-18-15(13-9-5-4-6-10-13)14-11-7-8-12-17-14/h4-12H,3H2,1-2H3,(H,19,21)/b18-15+.
What are the key properties of 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 298.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 44600438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).