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

C18H24N4OS — CID 143513528

IUPAC(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine
SMILESCNC.CNc1nc(=S)c(/C=C/C=O)c(-c2ccc(C)c(C)c2)[nH]1
InChIInChI=1S/C16H17N3OS.C2H7N/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14;1-3-2/h4-9H,1-3H3,(H2,17,18,19,21);3H,1-2H3/b5-4+;
InChIKeyHOBSTQDMZYVHSA-FXRZFVDSSA-N
MW344.48 g/mol
LogP3.51
Rot. Bonds4

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

(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine (PubChem CID 143513528) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine.

Molecular Properties

Compound Name(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine
PubChem CID143513528
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine
SMILESCNC.CNc1nc(=S)c(/C=C/C=O)c(-c2ccc(C)c(C)c2)[nH]1
InChIInChI=1S/C16H17N3OS.C2H7N/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14;1-3-2/h4-9H,1-3H3,(H2,17,18,19,21);3H,1-2H3/b5-4+;
InChIKeyHOBSTQDMZYVHSA-FXRZFVDSSA-N
XLogP3.51
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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;N-methylmethanamine?
The IUPAC name of (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine (CID 143513528) is (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine.
What is the SMILES notation for (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine?
The canonical SMILES for (E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine is CNC.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;N-methylmethanamine?
The InChIKey is HOBSTQDMZYVHSA-FXRZFVDSSA-N. The full InChI is InChI=1S/C16H17N3OS.C2H7N/c1-10-6-7-12(9-11(10)2)14-13(5-4-8-20)15(21)19-16(17-3)18-14;1-3-2/h4-9H,1-3H3,(H2,17,18,19,21);3H,1-2H3/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;N-methylmethanamine?
(E)-3-[6-(3,4-dimethylphenyl)-2-(methylamino)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;N-methylmethanamine has a molecular weight of 344.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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;N-methylmethanamine is sourced from PubChem (CID 143513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).