1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione

C16H20ClN3O2S — CID 143904434

IUPAC1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)NSc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O2S/c1-16(2,19-23-13-7-4-3-6-12(13)17)9-5-10-20-11-8-14(21)18-15(20)22/h3-4,6-8,11,19H,5,9-10H2,1-2H3,(H,18,21,22)
InChIKeyKTCDKRLJLLGPJJ-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione

1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione (PubChem CID 143904434) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione
PubChem CID143904434
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)NSc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O2S/c1-16(2,19-23-13-7-4-3-6-12(13)17)9-5-10-20-11-8-14(21)18-15(20)22/h3-4,6-8,11,19H,5,9-10H2,1-2H3,(H,18,21,22)
InChIKeyKTCDKRLJLLGPJJ-UHFFFAOYSA-N
XLogP3.05
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione (CID 143904434) is 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione is CC(C)(CCCn1ccc(=O)[nH]c1=O)NSc1ccccc1Cl.
What is the InChIKey of 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione?
The InChIKey is KTCDKRLJLLGPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-16(2,19-23-13-7-4-3-6-12(13)17)9-5-10-20-11-8-14(21)18-15(20)22/h3-4,6-8,11,19H,5,9-10H2,1-2H3,(H,18,21,22).
What are the key properties of 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione?
1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione has a molecular weight of 353.88 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)sulfanylamino]-4-methylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 143904434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).