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

C₁₄H₁₇N₃O₂S — CID 701436

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

(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 701436) has the molecular formula C₁₄H₁₇N₃O₂S and a molecular weight of 291.38 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 701436
• Molecular Formula: C₁₄H₁₇N₃O₂S
• Molecular Weight: 291.38 g/mol
• Exact Mass: 291.10
• IUPAC Name: (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CNC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C14H17N3O2S/c1-8-11(13(18)15-2)12(17-14(20)16-8)9-4-6-10(19-3)7-5-9/h4-7,12H,1-3H3,(H,15,18)(H2,16,17,20)/t12-/m0/s1
• InChIKey: UZXSTPZTKYKCAB-LBPRGKRZSA-N
• XLogP: 1.23
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.38
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 701436) is (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CNC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)cc1.

What is the InChIKey of (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is UZXSTPZTKYKCAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-11(13(18)15-2)12(17-14(20)16-8)9-4-6-10(19-3)7-5-9/h4-7,12H,1-3H3,(H,15,18)(H2,16,17,20)/t12-/m0/s1.

What are the key properties of (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 701436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 701436 — identifiers, structure, computed properties (public domain)

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