6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C11H12N4OS — CID 3807994

IUPAC6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(N)NC(=S)NC1c1ccccc1
InChIInChI=1S/C11H12N4OS/c12-9-7(10(13)16)8(14-11(17)15-9)6-4-2-1-3-5-6/h1-5,8H,12H2,(H2,13,16)(H2,14,15,17)
InChIKeyRRSNXHHXTFXPDL-UHFFFAOYSA-N
MW248.31 g/mol
LogP-0.14
Rot. Bonds2

About 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3807994) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3807994
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(N)NC(=S)NC1c1ccccc1
InChIInChI=1S/C11H12N4OS/c12-9-7(10(13)16)8(14-11(17)15-9)6-4-2-1-3-5-6/h1-5,8H,12H2,(H2,13,16)(H2,14,15,17)
InChIKeyRRSNXHHXTFXPDL-UHFFFAOYSA-N
XLogP-0.14
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3807994) is 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is NC(=O)C1=C(N)NC(=S)NC1c1ccccc1.
What is the InChIKey of 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RRSNXHHXTFXPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-9-7(10(13)16)8(14-11(17)15-9)6-4-2-1-3-5-6/h1-5,8H,12H2,(H2,13,16)(H2,14,15,17).
What are the key properties of 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 248.31 g/mol, XLogP of -0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3807994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).