[(Z)-(3-oxocyclohexylidene)amino]thiourea

C7H11N3OS — CID 42603472

IUPAC[(Z)-(3-oxocyclohexylidene)amino]thiourea
SMILESNC(=S)N/N=C1/CCCC(=O)C1
InChIInChI=1S/C7H11N3OS/c8-7(12)10-9-5-2-1-3-6(11)4-5/h1-4H2,(H3,8,10,12)/b9-5-
InChIKeySFRYLZIOCHYBAU-UITAMQMPSA-N
MW185.25 g/mol
LogP0.32
Rot. Bonds1

About [(Z)-(3-oxocyclohexylidene)amino]thiourea

[(Z)-(3-oxocyclohexylidene)amino]thiourea (PubChem CID 42603472) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is [(Z)-(3-oxocyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(3-oxocyclohexylidene)amino]thiourea
PubChem CID42603472
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name[(Z)-(3-oxocyclohexylidene)amino]thiourea
SMILESNC(=S)N/N=C1/CCCC(=O)C1
InChIInChI=1S/C7H11N3OS/c8-7(12)10-9-5-2-1-3-6(11)4-5/h1-4H2,(H3,8,10,12)/b9-5-
InChIKeySFRYLZIOCHYBAU-UITAMQMPSA-N
XLogP0.32
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(Z)-(3-oxocyclohexylidene)amino]thiourea?
The IUPAC name of [(Z)-(3-oxocyclohexylidene)amino]thiourea (CID 42603472) is [(Z)-(3-oxocyclohexylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(3-oxocyclohexylidene)amino]thiourea?
The canonical SMILES for [(Z)-(3-oxocyclohexylidene)amino]thiourea is NC(=S)N/N=C1/CCCC(=O)C1.
What is the InChIKey of [(Z)-(3-oxocyclohexylidene)amino]thiourea?
The InChIKey is SFRYLZIOCHYBAU-UITAMQMPSA-N. The full InChI is InChI=1S/C7H11N3OS/c8-7(12)10-9-5-2-1-3-6(11)4-5/h1-4H2,(H3,8,10,12)/b9-5-.
What are the key properties of [(Z)-(3-oxocyclohexylidene)amino]thiourea?
[(Z)-(3-oxocyclohexylidene)amino]thiourea has a molecular weight of 185.25 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-oxocyclohexylidene)amino]thiourea is sourced from PubChem (CID 42603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).