1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea

C13H10ClN5O3S — CID 22156143

IUPAC1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea
SMILESCc1c(Cl)nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc1C=S
InChIInChI=1S/C13H10ClN5O3S/c1-7-8(6-23)16-13(17-11(7)14)18(12(15)20)9-4-2-3-5-10(9)19(21)22/h2-6H,1H3,(H2,15,20)
InChIKeyJMATUNUWCITCAC-UHFFFAOYSA-N
MW351.78 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea

1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea (PubChem CID 22156143) has the molecular formula C13H10ClN5O3S and a molecular weight of 351.78 g/mol. Its IUPAC name is 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea
PubChem CID22156143
Molecular FormulaC13H10ClN5O3S
Molecular Weight351.78 g/mol
Exact Mass351.02
IUPAC Name1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea
SMILESCc1c(Cl)nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc1C=S
InChIInChI=1S/C13H10ClN5O3S/c1-7-8(6-23)16-13(17-11(7)14)18(12(15)20)9-4-2-3-5-10(9)19(21)22/h2-6H,1H3,(H2,15,20)
InChIKeyJMATUNUWCITCAC-UHFFFAOYSA-N
XLogP2.91
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea?
The IUPAC name of 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea (CID 22156143) is 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea?
The canonical SMILES for 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea is Cc1c(Cl)nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc1C=S.
What is the InChIKey of 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea?
The InChIKey is JMATUNUWCITCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3S/c1-7-8(6-23)16-13(17-11(7)14)18(12(15)20)9-4-2-3-5-10(9)19(21)22/h2-6H,1H3,(H2,15,20).
What are the key properties of 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea?
1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea has a molecular weight of 351.78 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea is sourced from PubChem (CID 22156143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).