[(4-butan-2-ylphenyl)methylideneamino]thiourea

C12H17N3S — CID 85334909

IUPAC[(4-butan-2-ylphenyl)methylideneamino]thiourea
SMILESCCC(C)c1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3S/c1-3-9(2)11-6-4-10(5-7-11)8-14-15-12(13)16/h4-9H,3H2,1-2H3,(H3,13,15,16)
InChIKeyYCZVSABJFQBVDJ-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.37
Rot. Bonds4

About [(4-butan-2-ylphenyl)methylideneamino]thiourea

[(4-butan-2-ylphenyl)methylideneamino]thiourea (PubChem CID 85334909) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is [(4-butan-2-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-butan-2-ylphenyl)methylideneamino]thiourea
PubChem CID85334909
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name[(4-butan-2-ylphenyl)methylideneamino]thiourea
SMILESCCC(C)c1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3S/c1-3-9(2)11-6-4-10(5-7-11)8-14-15-12(13)16/h4-9H,3H2,1-2H3,(H3,13,15,16)
InChIKeyYCZVSABJFQBVDJ-UHFFFAOYSA-N
XLogP2.37
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.37
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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Related Compounds

[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
CID 168534267
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of [(4-butan-2-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-butan-2-ylphenyl)methylideneamino]thiourea (CID 85334909) is [(4-butan-2-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-butan-2-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-butan-2-ylphenyl)methylideneamino]thiourea is CCC(C)c1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [(4-butan-2-ylphenyl)methylideneamino]thiourea?
The InChIKey is YCZVSABJFQBVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-9(2)11-6-4-10(5-7-11)8-14-15-12(13)16/h4-9H,3H2,1-2H3,(H3,13,15,16).
What are the key properties of [(4-butan-2-ylphenyl)methylideneamino]thiourea?
[(4-butan-2-ylphenyl)methylideneamino]thiourea has a molecular weight of 235.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butan-2-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 85334909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).