1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea

C16H18N4S — CID 71552676

IUPAC1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
SMILESCc1cccc(/C(=N\NC(=S)N(C)C)c2ccccc2)n1
InChIInChI=1S/C16H18N4S/c1-12-8-7-11-14(17-12)15(13-9-5-4-6-10-13)18-19-16(21)20(2)3/h4-11H,1-3H3,(H,19,21)/b18-15-
InChIKeyYFVNYBISLGDILV-SDXDJHTJSA-N
MW298.42 g/mol
LogP2.58
Rot. Bonds3

About 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea

1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea (PubChem CID 71552676) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
PubChem CID71552676
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
SMILESCc1cccc(/C(=N\NC(=S)N(C)C)c2ccccc2)n1
InChIInChI=1S/C16H18N4S/c1-12-8-7-11-14(17-12)15(13-9-5-4-6-10-13)18-19-16(21)20(2)3/h4-11H,1-3H3,(H,19,21)/b18-15-
InChIKeyYFVNYBISLGDILV-SDXDJHTJSA-N
XLogP2.58
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.58
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-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea (CID 71552676) is 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea is Cc1cccc(/C(=N\NC(=S)N(C)C)c2ccccc2)n1.
What is the InChIKey of 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea?
The InChIKey is YFVNYBISLGDILV-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-8-7-11-14(17-12)15(13-9-5-4-6-10-13)18-19-16(21)20(2)3/h4-11H,1-3H3,(H,19,21)/b18-15-.
What are the key properties of 1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea?
1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea has a molecular weight of 298.42 g/mol, XLogP of 2.58, 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-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 71552676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).