[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea

C11H15N3S — CID 6474556

IUPAC[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCC(C)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3S/c1-8(2)10-5-3-9(4-6-10)7-13-14-11(12)15/h3-8H,1-2H3,(H3,12,14,15)/b13-7+
InChIKeyGCIARVDJUYGSFQ-NTUHNPAUSA-N
MW221.33 g/mol
LogP1.98
Rot. Bonds3

About [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea

[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea (PubChem CID 6474556) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
PubChem CID6474556
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCC(C)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3S/c1-8(2)10-5-3-9(4-6-10)7-13-14-11(12)15/h3-8H,1-2H3,(H3,12,14,15)/b13-7+
InChIKeyGCIARVDJUYGSFQ-NTUHNPAUSA-N
XLogP1.98
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.98
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

[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
CID 168534267
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
CID 139267628
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea (CID 6474556) is [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea is CC(C)c1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea?
The InChIKey is GCIARVDJUYGSFQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8(2)10-5-3-9(4-6-10)7-13-14-11(12)15/h3-8H,1-2H3,(H3,12,14,15)/b13-7+.
What are the key properties of [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea?
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea has a molecular weight of 221.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).