1-anilino-1-methyl-3-phenyliminothiourea

C14H14N4S — CID 123542931

IUPAC1-anilino-1-methyl-3-phenyliminothiourea
SMILESCN(Nc1ccccc1)C(=S)/N=N/c1ccccc1
InChIInChI=1S/C14H14N4S/c1-18(17-13-10-6-3-7-11-13)14(19)16-15-12-8-4-2-5-9-12/h2-11,17H,1H3/b16-15+
InChIKeyMVVCDZVBXOHSMY-FOCLMDBBSA-N
MW270.36 g/mol
LogP4.01
Rot. Bonds3

About 1-anilino-1-methyl-3-phenyliminothiourea

1-anilino-1-methyl-3-phenyliminothiourea (PubChem CID 123542931) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-anilino-1-methyl-3-phenyliminothiourea.

Molecular Properties

Compound Name1-anilino-1-methyl-3-phenyliminothiourea
PubChem CID123542931
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name1-anilino-1-methyl-3-phenyliminothiourea
SMILESCN(Nc1ccccc1)C(=S)/N=N/c1ccccc1
InChIInChI=1S/C14H14N4S/c1-18(17-13-10-6-3-7-11-13)14(19)16-15-12-8-4-2-5-9-12/h2-11,17H,1H3/b16-15+
InChIKeyMVVCDZVBXOHSMY-FOCLMDBBSA-N
XLogP4.01
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-anilino-1-methyl-3-phenyliminothiourea?
The IUPAC name of 1-anilino-1-methyl-3-phenyliminothiourea (CID 123542931) is 1-anilino-1-methyl-3-phenyliminothiourea.
What is the SMILES notation for 1-anilino-1-methyl-3-phenyliminothiourea?
The canonical SMILES for 1-anilino-1-methyl-3-phenyliminothiourea is CN(Nc1ccccc1)C(=S)/N=N/c1ccccc1.
What is the InChIKey of 1-anilino-1-methyl-3-phenyliminothiourea?
The InChIKey is MVVCDZVBXOHSMY-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H14N4S/c1-18(17-13-10-6-3-7-11-13)14(19)16-15-12-8-4-2-5-9-12/h2-11,17H,1H3/b16-15+.
What are the key properties of 1-anilino-1-methyl-3-phenyliminothiourea?
1-anilino-1-methyl-3-phenyliminothiourea has a molecular weight of 270.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-1-methyl-3-phenyliminothiourea is sourced from PubChem (CID 123542931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).