[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea

C9H11ClN4O3S — CID 169364990

IUPAC[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C9H11ClN4O3S/c10-5-8(11)13-6-1-3-7(4-2-6)18(16,17)14-9(12)15/h1-4H,5H2,(H2,11,13)(H3,12,14,15)
InChIKeyPHIVQHNGIWAZFC-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.27
Rot. Bonds4

About [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea

[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea (PubChem CID 169364990) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea.

Molecular Properties

Compound Name[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea
PubChem CID169364990
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC Name[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C9H11ClN4O3S/c10-5-8(11)13-6-1-3-7(4-2-6)18(16,17)14-9(12)15/h1-4H,5H2,(H2,11,13)(H3,12,14,15)
InChIKeyPHIVQHNGIWAZFC-UHFFFAOYSA-N
XLogP0.27
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea?
The IUPAC name of [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea (CID 169364990) is [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea.
What is the SMILES notation for [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea?
The canonical SMILES for [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea is NC(=O)NS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea?
The InChIKey is PHIVQHNGIWAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c10-5-8(11)13-6-1-3-7(4-2-6)18(16,17)14-9(12)15/h1-4H,5H2,(H2,11,13)(H3,12,14,15).
What are the key properties of [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea?
[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea has a molecular weight of 290.73 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea is sourced from PubChem (CID 169364990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).