[(E)-(4-butylphenyl)methylideneamino]thiourea

C12H17N3S — CID 6474576

IUPAC[(E)-(4-butylphenyl)methylideneamino]thiourea
SMILESCCCCc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C12H17N3S/c1-2-3-4-10-5-7-11(8-6-10)9-14-15-12(13)16/h5-9H,2-4H2,1H3,(H3,13,15,16)/b14-9+
InChIKeyUTSFFPXONTVWMJ-NTEUORMPSA-N
MW235.36 g/mol
LogP2.20
Rot. Bonds5

About [(E)-(4-butylphenyl)methylideneamino]thiourea

[(E)-(4-butylphenyl)methylideneamino]thiourea (PubChem CID 6474576) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is [(E)-(4-butylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-butylphenyl)methylideneamino]thiourea
PubChem CID6474576
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name[(E)-(4-butylphenyl)methylideneamino]thiourea
SMILESCCCCc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C12H17N3S/c1-2-3-4-10-5-7-11(8-6-10)9-14-15-12(13)16/h5-9H,2-4H2,1H3,(H3,13,15,16)/b14-9+
InChIKeyUTSFFPXONTVWMJ-NTEUORMPSA-N
XLogP2.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(E)-(4-butylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-butylphenyl)methylideneamino]thiourea (CID 6474576) is [(E)-(4-butylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-butylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-butylphenyl)methylideneamino]thiourea is CCCCc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-butylphenyl)methylideneamino]thiourea?
The InChIKey is UTSFFPXONTVWMJ-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17N3S/c1-2-3-4-10-5-7-11(8-6-10)9-14-15-12(13)16/h5-9H,2-4H2,1H3,(H3,13,15,16)/b14-9+.
What are the key properties of [(E)-(4-butylphenyl)methylideneamino]thiourea?
[(E)-(4-butylphenyl)methylideneamino]thiourea has a molecular weight of 235.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-butylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).