1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid

C10H14ClN5O6S — CID 44531410

IUPAC1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NC(N)=NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClN5O3.C2H6O3S/c9-5-2-1-4(3-6(5)14(16)17)12-8(15)13-7(10)11;1-2-6(3,4)5/h1-3H,(H5,10,11,12,13,15);2H2,1H3,(H,3,4,5)
InChIKeyYMYCVEOCNKEEDU-UHFFFAOYSA-N
MW367.77 g/mol
LogP0.95
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid

1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid (PubChem CID 44531410) has the molecular formula C10H14ClN5O6S and a molecular weight of 367.77 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid
PubChem CID44531410
Molecular FormulaC10H14ClN5O6S
Molecular Weight367.77 g/mol
Exact Mass367.04
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NC(N)=NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClN5O3.C2H6O3S/c9-5-2-1-4(3-6(5)14(16)17)12-8(15)13-7(10)11;1-2-6(3,4)5/h1-3H,(H5,10,11,12,13,15);2H2,1H3,(H,3,4,5)
InChIKeyYMYCVEOCNKEEDU-UHFFFAOYSA-N
XLogP0.95
TPSA191.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid (CID 44531410) is 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid is CCS(=O)(=O)O.NC(N)=NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid?
The InChIKey is YMYCVEOCNKEEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O3.C2H6O3S/c9-5-2-1-4(3-6(5)14(16)17)12-8(15)13-7(10)11;1-2-6(3,4)5/h1-3H,(H5,10,11,12,13,15);2H2,1H3,(H,3,4,5).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid?
1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid has a molecular weight of 367.77 g/mol, XLogP of 0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(diaminomethylidene)urea;ethanesulfonic acid is sourced from PubChem (CID 44531410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).