[(3-methyl-2-oxocyclopentylidene)amino]thiourea

C7H11N3OS — CID 71350983

IUPAC[(3-methyl-2-oxocyclopentylidene)amino]thiourea
SMILESCC1CCC(=NNC(N)=S)C1=O
InChIInChI=1S/C7H11N3OS/c1-4-2-3-5(6(4)11)9-10-7(8)12/h4H,2-3H2,1H3,(H3,8,10,12)
InChIKeyFXHISUHIJRBFRI-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.17
Rot. Bonds1

About [(3-methyl-2-oxocyclopentylidene)amino]thiourea

[(3-methyl-2-oxocyclopentylidene)amino]thiourea (PubChem CID 71350983) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is [(3-methyl-2-oxocyclopentylidene)amino]thiourea.

Molecular Properties

Compound Name[(3-methyl-2-oxocyclopentylidene)amino]thiourea
PubChem CID71350983
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name[(3-methyl-2-oxocyclopentylidene)amino]thiourea
SMILESCC1CCC(=NNC(N)=S)C1=O
InChIInChI=1S/C7H11N3OS/c1-4-2-3-5(6(4)11)9-10-7(8)12/h4H,2-3H2,1H3,(H3,8,10,12)
InChIKeyFXHISUHIJRBFRI-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 [(3-methyl-2-oxocyclopentylidene)amino]thiourea?
The IUPAC name of [(3-methyl-2-oxocyclopentylidene)amino]thiourea (CID 71350983) is [(3-methyl-2-oxocyclopentylidene)amino]thiourea.
What is the SMILES notation for [(3-methyl-2-oxocyclopentylidene)amino]thiourea?
The canonical SMILES for [(3-methyl-2-oxocyclopentylidene)amino]thiourea is CC1CCC(=NNC(N)=S)C1=O.
What is the InChIKey of [(3-methyl-2-oxocyclopentylidene)amino]thiourea?
The InChIKey is FXHISUHIJRBFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-2-3-5(6(4)11)9-10-7(8)12/h4H,2-3H2,1H3,(H3,8,10,12).
What are the key properties of [(3-methyl-2-oxocyclopentylidene)amino]thiourea?
[(3-methyl-2-oxocyclopentylidene)amino]thiourea has a molecular weight of 185.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-2-oxocyclopentylidene)amino]thiourea is sourced from PubChem (CID 71350983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).