(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C13H15N3O3S — CID 744158

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(N)=O)ccc1O
InChIInChI=1S/C13H15N3O3S/c1-6-10(12(14)18)11(16-13(20)15-6)7-3-4-8(17)9(5-7)19-2/h3-5,11,17H,1-2H3,(H2,14,18)(H2,15,16,20)/t11-/m0/s1
InChIKeyDOSCAKJNWNZFFD-NSHDSACASA-N
MW293.35 g/mol
LogP0.68
Rot. Bonds3

About (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 744158) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID744158
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(N)=O)ccc1O
InChIInChI=1S/C13H15N3O3S/c1-6-10(12(14)18)11(16-13(20)15-6)7-3-4-8(17)9(5-7)19-2/h3-5,11,17H,1-2H3,(H2,14,18)(H2,15,16,20)/t11-/m0/s1
InChIKeyDOSCAKJNWNZFFD-NSHDSACASA-N
XLogP0.68
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777354
(4R)-4-(4-methoxy-3-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 741497
ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 987028
5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dithione
CID 4019771
N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908206
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
methyl (4R)-4-(3-methoxy-4-methylsulfanylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 94800933
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460929
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27308247
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4207442

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 744158) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@@H]2NC(=S)NC(C)=C2C(N)=O)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DOSCAKJNWNZFFD-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-6-10(12(14)18)11(16-13(20)15-6)7-3-4-8(17)9(5-7)19-2/h3-5,11,17H,1-2H3,(H2,14,18)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).