[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea

C9H10ClN3O2S — CID 135419035

IUPAC[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea
SMILESNC(=O)NC(CSc1ccc(Cl)cc1)=NO
InChIInChI=1S/C9H10ClN3O2S/c10-6-1-3-7(4-2-6)16-5-8(13-15)12-9(11)14/h1-4,15H,5H2,(H3,11,12,13,14)
InChIKeyPCZSUZFEQLWSJK-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.89
Rot. Bonds3

About [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea

[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea (PubChem CID 135419035) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea.

Molecular Properties

Compound Name[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea
PubChem CID135419035
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea
SMILESNC(=O)NC(CSc1ccc(Cl)cc1)=NO
InChIInChI=1S/C9H10ClN3O2S/c10-6-1-3-7(4-2-6)16-5-8(13-15)12-9(11)14/h1-4,15H,5H2,(H3,11,12,13,14)
InChIKeyPCZSUZFEQLWSJK-UHFFFAOYSA-N
XLogP1.89
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea?
The IUPAC name of [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea (CID 135419035) is [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea.
What is the SMILES notation for [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea?
The canonical SMILES for [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea is NC(=O)NC(CSc1ccc(Cl)cc1)=NO.
What is the InChIKey of [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea?
The InChIKey is PCZSUZFEQLWSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c10-6-1-3-7(4-2-6)16-5-8(13-15)12-9(11)14/h1-4,15H,5H2,(H3,11,12,13,14).
What are the key properties of [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea?
[C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea has a molecular weight of 259.72 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[(4-chlorophenyl)sulfanylmethyl]-N-hydroxycarbonimidoyl]urea is sourced from PubChem (CID 135419035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).