1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea

C15H14Cl2N4O3S2 — CID 2821403

IUPAC1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea
SMILESO=C(N=S1CCN(c2sccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N4O3S2/c16-10-1-2-12(11(17)9-10)18-15(22)19-26-7-4-20(5-8-26)14-13(21(23)24)3-6-25-14/h1-3,6,9H,4-5,7-8H2,(H,18,22)
InChIKeyAJYZCZNLFPBCGN-UHFFFAOYSA-N
MW433.34 g/mol
LogP4.82
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea

1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea (PubChem CID 2821403) has the molecular formula C15H14Cl2N4O3S2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea
PubChem CID2821403
Molecular FormulaC15H14Cl2N4O3S2
Molecular Weight433.34 g/mol
Exact Mass431.99
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea
SMILESO=C(N=S1CCN(c2sccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N4O3S2/c16-10-1-2-12(11(17)9-10)18-15(22)19-26-7-4-20(5-8-26)14-13(21(23)24)3-6-25-14/h1-3,6,9H,4-5,7-8H2,(H,18,22)
InChIKeyAJYZCZNLFPBCGN-UHFFFAOYSA-N
XLogP4.82
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea (CID 2821403) is 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea is O=C(N=S1CCN(c2sccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea?
The InChIKey is AJYZCZNLFPBCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O3S2/c16-10-1-2-12(11(17)9-10)18-15(22)19-26-7-4-20(5-8-26)14-13(21(23)24)3-6-25-14/h1-3,6,9H,4-5,7-8H2,(H,18,22).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea?
1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea has a molecular weight of 433.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-(3-nitrothiophen-2-yl)-1,4-thiazinan-1-ylidene]urea is sourced from PubChem (CID 2821403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).