(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal

C16H17N3OS — CID 143513529

IUPAC(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESCNc1nc(=S)c(/C=C/C=O)c(-c2ccc(C)c(C)c2)[nH]1
InChIInChI=1S/C16H17N3OS/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14/h4-9H,1-3H3,(H2,17,18,19,21)/b5-4+
InChIKeyDHQDUKPFUGAPBI-SNAWJCMRSA-N
MW299.40 g/mol
LogP3.68
Rot. Bonds4

About (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal

(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal (PubChem CID 143513529) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
PubChem CID143513529
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESCNc1nc(=S)c(/C=C/C=O)c(-c2ccc(C)c(C)c2)[nH]1
InChIInChI=1S/C16H17N3OS/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14/h4-9H,1-3H3,(H2,17,18,19,21)/b5-4+
InChIKeyDHQDUKPFUGAPBI-SNAWJCMRSA-N
XLogP3.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal (CID 143513529) is (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal is CNc1nc(=S)c(/C=C/C=O)c(-c2ccc(C)c(C)c2)[nH]1.
What is the InChIKey of (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The InChIKey is DHQDUKPFUGAPBI-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14/h4-9H,1-3H3,(H2,17,18,19,21)/b5-4+.
What are the key properties of (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal has a molecular weight of 299.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 143513529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).